MMsINC Database Search


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MMsINC code: MMs00013940

Type: Neutral
Formula: C₈H₈Cl₂O

SMILES:

Clc1c(cccc1Cl)CCO

InChI:

InChI=1/C8H8Cl2O/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3,11H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4989 kcal/mol

Physical Properties
Molecular Weight: 191.057 g/mol	logS: -2.68595	SlogP: 2.52817	Reactive groups: 0

Topological Properties
Globularity: 0.0887403	Sterimol/B1: 2.50235	Sterimol/B2: 2.58496	Sterimol/B3: 3.14444
Sterimol/B4: 5.97506	Sterimol/L: 10.8131

Surface and Volume Properties
Accessible surface: 354.55	Positive charged surface: 163.477	Negative charged surface: 191.074	Volume: 164.875
Hydrophobic surface: 300.779	Hydrophilic surface: 53.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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.