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MMsINC code: MMs00832108

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H16N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3007 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -3.90657	SlogP: 1.25887	Reactive groups: 0

Topological Properties
Globularity: 0.0476193	Sterimol/B1: 3.04855	Sterimol/B2: 3.24649	Sterimol/B3: 3.8814
Sterimol/B4: 6.02767	Sterimol/L: 16.8945

Surface and Volume Properties
Accessible surface: 544.87	Positive charged surface: 286.73	Negative charged surface: 254.351	Volume: 293.5
Hydrophobic surface: 404.722	Hydrophilic surface: 140.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00832107
CHEMDIV-ZINC00092734