MMsINC Database Search


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MMsINC code: MMs02544234

Type: Neutral
Formula: C₁₄H₉Cl₃O₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7813 kcal/mol

Physical Properties
Molecular Weight: 331.582 g/mol	logS: -5.37543	SlogP: 5.1904	Reactive groups: 0

Topological Properties
Globularity: 0.0164074	Sterimol/B1: 2.43944	Sterimol/B2: 2.6795	Sterimol/B3: 2.94347
Sterimol/B4: 6.75171	Sterimol/L: 16.2925

Surface and Volume Properties
Accessible surface: 513.841	Positive charged surface: 190.367	Negative charged surface: 323.473	Volume: 268.125
Hydrophobic surface: 404.931	Hydrophilic surface: 108.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02544235
OAKWOOD-ZINC02521415