MMsINC Database Search


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MMsINC code: MMs02848477

Type: Neutral
Formula: C₁₂H₅Cl₃O₂

SMILES:

Clc1cc2Oc3cc(Cl)ccc3Oc2cc1Cl

InChI:

InChI=1/C12H5Cl3O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8115 kcal/mol

Physical Properties
Molecular Weight: 287.529 g/mol	logS: -6.33115	SlogP: 5.5448	Reactive groups: 0

Topological Properties
Globularity: 2.67329e-07	Sterimol/B1: 2.09803	Sterimol/B2: 2.09844	Sterimol/B3: 3.24108
Sterimol/B4: 4.7352	Sterimol/L: 14.2962

Surface and Volume Properties
Accessible surface: 445.108	Positive charged surface: 150.871	Negative charged surface: 294.237	Volume: 222.875
Hydrophobic surface: 445.108	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.