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MMsINC code: MMs03537889

Type: Ionized
Formula: C₁₇H₁₁Cl₂O₄-

SMILES:

Clc1cc(Cl)ccc1\C=C\C(=O)c1cc(CC(=O)[O-])c(O)cc1

InChI:

InChI=1/C17H12Cl2O4/c18-13-4-1-10(14(19)9-13)2-5-15(20)11-3-6-16(21)12(7-11)8-17(22)23/h1-7,9,21H,8H2,(H,22,23)/p-1/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3812 kcal/mol

Physical Properties
Molecular Weight: 350.177 g/mol	logS: -5.36146	SlogP: 2.88747	Reactive groups: 1

Topological Properties
Globularity: 0.0341088	Sterimol/B1: 2.9011	Sterimol/B2: 3.21251	Sterimol/B3: 3.97881
Sterimol/B4: 6.35306	Sterimol/L: 17.7843

Surface and Volume Properties
Accessible surface: 565.416	Positive charged surface: 212.206	Negative charged surface: 353.21	Volume: 296.5
Hydrophobic surface: 423.019	Hydrophilic surface: 142.397

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03537888
PUBCHEM-ZINC06091825