Mrv0541 02231216122D          

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M  END
> <DATABASE_ID>
DB02432

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=CC(C[C@@H](NC(C)=O)C(=O)N[C@@H]2CCCCN(CC3=CC=C(C=C3)C3=CC=CC=C3)C2=O)=CC=C1C(F)(C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m1/s1

> <INCHI_KEY>
InChIKey=RLLAUERCSKPFGD-FQLXRVMXSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
66.88935822497339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
661.24355797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H36FN3O9

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2R)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-(methoxycarbonyl)phenyl}-2-fluoropropanedioic acid

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.541087074333332

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MASS>
661.6734

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.873694970354705

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2473366980739664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4291667827776329

> <JCHEM_POLAR_SURFACE_AREA>
179.41

> <JCHEM_REFRACTIVITY>
169.79380000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(2R)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-(methoxycarbonyl)phenyl}-2-fluoropropanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU90395

$$$$