MMsINC Database Search


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MMsINC code: MMs02091685

Type: Neutral
Formula: C₁₃H₇Cl₃O₂

SMILES:

Clc1cc(Cl)cc(C(=O)c2ccc(Cl)cc2)c1O

InChI:

InChI=1/C13H7Cl3O2/c14-8-3-1-7(2-4-8)12(17)10-5-9(15)6-11(16)13(10)18/h1-6,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7479 kcal/mol

Physical Properties
Molecular Weight: 301.556 g/mol	logS: -5.29861	SlogP: 4.5834	Reactive groups: 0

Topological Properties
Globularity: 0.177895	Sterimol/B1: 2.99444	Sterimol/B2: 3.58508	Sterimol/B3: 4.99805
Sterimol/B4: 5.44275	Sterimol/L: 13.3832

Surface and Volume Properties
Accessible surface: 480.249	Positive charged surface: 147.979	Negative charged surface: 332.27	Volume: 241.625
Hydrophobic surface: 413.654	Hydrophilic surface: 66.595

Pharmacophoric Properties
Hydrogen bond donors: 1	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.