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MMsINC code: MMs03070339

Type: Ionized
Formula: C₁₉H₁₅NO₄-2

SMILES:

O=C([O-])c1cc2c([nH]c(-c3ccc(cc3C)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H17NO4/c1-10-3-5-13(11(2)7-10)18-15(9-17(21)22)14-8-12(19(23)24)4-6-16(14)20-18/h3-8,20H,9H2,1-2H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.437 kcal/mol

Physical Properties
Molecular Weight: 321.332 g/mol	logS: -5.53897	SlogP: 1.10761	Reactive groups: 0

Topological Properties
Globularity: 0.0977084	Sterimol/B1: 3.11862	Sterimol/B2: 4.09631	Sterimol/B3: 4.35414
Sterimol/B4: 5.53214	Sterimol/L: 16.5674

Surface and Volume Properties
Accessible surface: 544.708	Positive charged surface: 261.588	Negative charged surface: 278.798	Volume: 301.375
Hydrophobic surface: 363.933	Hydrophilic surface: 180.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03070338
PUBCHEM-ZINC03752618