MMsINC Database Search


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MMsINC code: MMs03545566

Type: Neutral
Formula: C₁₂H₇Cl₃O₂

SMILES:

Clc1c(-c2ccccc2)c(O)c(O)c(Cl)c1Cl

InChI:

InChI=1/C12H7Cl3O2/c13-8-7(6-4-2-1-3-5-6)11(16)12(17)10(15)9(8)14/h1-5,16-17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0746 kcal/mol

Physical Properties
Molecular Weight: 289.545 g/mol	logS: -5.29023	SlogP: 4.725	Reactive groups: 0

Topological Properties
Globularity: 0.0877327	Sterimol/B1: 2.95154	Sterimol/B2: 3.06329	Sterimol/B3: 3.83976
Sterimol/B4: 5.11765	Sterimol/L: 13.3409

Surface and Volume Properties
Accessible surface: 441.529	Positive charged surface: 171.851	Negative charged surface: 268.055	Volume: 228.25
Hydrophobic surface: 362.765	Hydrophilic surface: 78.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.