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MMsINC code: MMs00534258

Type: Ionized
Formula: C₁₅H₁₀ClNO₄-2

SMILES:

Clc1ccc(cc1)-c1c(C(=O)[O-])c(nc(C)c1C(=O)[O-])C

InChI:

InChI=1/C15H12ClNO4/c1-7-11(14(18)19)13(9-3-5-10(16)6-4-9)12(15(20)21)8(2)17-7/h3-6H,1-2H3,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6011 kcal/mol

Physical Properties
Molecular Weight: 303.701 g/mol	logS: -4.37389	SlogP: 0.74584	Reactive groups: 0

Topological Properties
Globularity: 0.125142	Sterimol/B1: 2.58665	Sterimol/B2: 3.18463	Sterimol/B3: 3.63643
Sterimol/B4: 7.40014	Sterimol/L: 13.5583

Surface and Volume Properties
Accessible surface: 484.997	Positive charged surface: 198.315	Negative charged surface: 285.283	Volume: 261.25
Hydrophobic surface: 346.521	Hydrophilic surface: 138.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00534257
CHEMBLOCK-ZINC02879385