MMsINC Database Search


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MMsINC code: MMs02359243

Type: Neutral
Formula: C₈H₅Cl₃O

SMILES:

Clc1cc(Cl)cc(Cl)c1OC=C

InChI:

InChI=1/C8H5Cl3O/c1-2-12-8-6(10)3-5(9)4-7(8)11/h2-4H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8442 kcal/mol

Physical Properties
Molecular Weight: 223.486 g/mol	logS: -3.80958	SlogP: 4.1691	Reactive groups: 1

Topological Properties
Globularity: 0.0502198	Sterimol/B1: 2.62659	Sterimol/B2: 2.728	Sterimol/B3: 4.74853
Sterimol/B4: 4.75094	Sterimol/L: 12.1283

Surface and Volume Properties
Accessible surface: 381.685	Positive charged surface: 110.859	Negative charged surface: 270.825	Volume: 175.375
Hydrophobic surface: 343.632	Hydrophilic surface: 38.053

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.