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MMsINC code: MMs02314941

Type: Ionized
Formula: C₁₅H₈Cl₂O₆-2

SMILES:

Clc1cc(Cc2cc(Cl)cc(C(=O)[O-])c2O)c(O)c(c1)C(=O)[O-]

InChI:

InChI=1/C15H10Cl2O6/c16-8-2-6(12(18)10(4-8)14(20)21)1-7-3-9(17)5-11(13(7)19)15(22)23/h2-5,18-19H,1H2,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3436 kcal/mol

Physical Properties
Molecular Weight: 355.129 g/mol	logS: -4.39219	SlogP: 0.72237	Reactive groups: 0

Topological Properties
Globularity: 0.174315	Sterimol/B1: 3.35277	Sterimol/B2: 4.09461	Sterimol/B3: 4.45193
Sterimol/B4: 7.64128	Sterimol/L: 13.0981

Surface and Volume Properties
Accessible surface: 507.434	Positive charged surface: 168.853	Negative charged surface: 338.581	Volume: 273.125
Hydrophobic surface: 307.597	Hydrophilic surface: 199.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02314940
NCID-ZINC01680950