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MMsINC code: MMs02626485

Type: Ionized
Formula: C₁₆H₁₃NO₄-2

SMILES:

O=C([O-])c1ccccc1Nc1ccc(cc1)C(C(=O)[O-])C

InChI:

InChI=1/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3347 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.72814	SlogP: 0.6471	Reactive groups: 0

Topological Properties
Globularity: 0.0494935	Sterimol/B1: 2.40339	Sterimol/B2: 4.03267	Sterimol/B3: 5.0887
Sterimol/B4: 5.3022	Sterimol/L: 14.7172

Surface and Volume Properties
Accessible surface: 502.227	Positive charged surface: 240.394	Negative charged surface: 261.833	Volume: 264.125
Hydrophobic surface: 324.538	Hydrophilic surface: 177.689

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

MMs02626484
PUBCHEM-ZINC00011669