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MMsINC code: MMs02126492

Type: Neutral
Formula: C₁₂H₉Cl₂NO₄

SMILES:

Clc1c2c([nH]c(C(O)=O)c2CCC(O)=O)cc(Cl)c1

InChI:

InChI=1/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6236 kcal/mol

Physical Properties
Molecular Weight: 302.113 g/mol	logS: -3.17847	SlogP: 3.19007	Reactive groups: 0

Topological Properties
Globularity: 0.0595714	Sterimol/B1: 2.62184	Sterimol/B2: 3.15558	Sterimol/B3: 5.16903
Sterimol/B4: 5.72671	Sterimol/L: 13.8908

Surface and Volume Properties
Accessible surface: 462.544	Positive charged surface: 199.857	Negative charged surface: 257.977	Volume: 236.25
Hydrophobic surface: 255.128	Hydrophilic surface: 207.416

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02126493
MAYBRIDGE-ZINC00004763