MMsINC Database Search


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MMsINC code: MMs00056462

Type: Neutral
Formula: C₉H₆Cl₂O

SMILES:

Clc1cc(Cl)ccc1OCC#C

InChI:

InChI=1/C9H6Cl2O/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3284 kcal/mol

Physical Properties
Molecular Weight: 201.052 g/mol	logS: -3.82249	SlogP: 3.00541	Reactive groups: 0

Topological Properties
Globularity: 0.0119781	Sterimol/B1: 2.37309	Sterimol/B2: 2.37701	Sterimol/B3: 4.09515
Sterimol/B4: 4.72806	Sterimol/L: 13.6614

Surface and Volume Properties
Accessible surface: 391.239	Positive charged surface: 122.706	Negative charged surface: 268.533	Volume: 176.25
Hydrophobic surface: 358.98	Hydrophilic surface: 32.259

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.