MMsINC Database Search


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MMsINC code: MMs02544235

Type: Ionized
Formula: C₁₄H₈Cl₃O₃-

SMILES:

Clc1cc(Cl)cc(Cl)c1OCc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C14H9Cl3O3/c15-10-5-11(16)13(12(17)6-10)20-7-8-2-1-3-9(4-8)14(18)19/h1-6H,7H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3616 kcal/mol

Physical Properties
Molecular Weight: 330.574 g/mol	logS: -5.63588	SlogP: 3.8557	Reactive groups: 0

Topological Properties
Globularity: 0.0234303	Sterimol/B1: 2.68106	Sterimol/B2: 3.09061	Sterimol/B3: 3.21016
Sterimol/B4: 6.49181	Sterimol/L: 16.0807

Surface and Volume Properties
Accessible surface: 508.647	Positive charged surface: 158.558	Negative charged surface: 350.089	Volume: 266.375
Hydrophobic surface: 409.246	Hydrophilic surface: 99.401

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

search links for this molecule:

Parent related molecule:

MMs02544234
OAKWOOD-ZINC02521415