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MMsINC code: MMs03076885

Type: Ionized
Formula: C₁₈H₉Cl₂NO₄-2

SMILES:

Clc1c2c([nH]c(C(=O)[O-])c2\C=C(\C(=O)[O-])/c2ccccc2)cc(Cl)c1

InChI:

InChI=1/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/p-2/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5008 kcal/mol

Physical Properties
Molecular Weight: 374.179 g/mol	logS: -6.03929	SlogP: 2.1287	Reactive groups: 0

Topological Properties
Globularity: 0.0499442	Sterimol/B1: 3.01801	Sterimol/B2: 4.42315	Sterimol/B3: 4.78692
Sterimol/B4: 6.46544	Sterimol/L: 16.0279

Surface and Volume Properties
Accessible surface: 549.938	Positive charged surface: 195.171	Negative charged surface: 351.438	Volume: 309.25
Hydrophobic surface: 385.252	Hydrophilic surface: 164.686

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:

MMs03076884
PUBCHEM-ZINC03809663