MMsINC Database Search


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MMsINC code: MMs02333614

Type: Neutral
Formula: C₉H₇Cl₃O

SMILES:

Clc1cc(Cl)cc(Cl)c1OCC=C

InChI:

InChI=1/C9H7Cl3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2028 kcal/mol

Physical Properties
Molecular Weight: 237.513 g/mol	logS: -4.13436	SlogP: 4.2116	Reactive groups: 0

Topological Properties
Globularity: 0.0380044	Sterimol/B1: 2.36761	Sterimol/B2: 3.01224	Sterimol/B3: 4.23557
Sterimol/B4: 5.22409	Sterimol/L: 13.505

Surface and Volume Properties
Accessible surface: 408.374	Positive charged surface: 136.363	Negative charged surface: 272.01	Volume: 192.375
Hydrophobic surface: 346.27	Hydrophilic surface: 62.104

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