765
  Mrv0541 02231214592D          

 14 14  0  0  1  0            999 V2000
    3.7935    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00765

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@](N)(CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=NHTGHBARYWONDQ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.898168653060495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
195.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.0558642369962035

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MASS>
195.2151

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29383753269354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0631347229761277

> <JCHEM_PKA_STRONGEST_BASIC>
9.926935245424286

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
51.81050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00765

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Metyrosine

> <SYNONYMS>
Metirosin; Metirosina; Métirosine; Metirosine; Metirosinum

> <BRANDS>
Demser

$$$$