MMsINC Database Search


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MMsINC code: MMs02253265

Type: Neutral
Formula: C₈H₈Cl₂O

SMILES:

Clc1cc(cc(Cl)c1O)CC

InChI:

InChI=1/C8H8Cl2O/c1-2-5-3-6(9)8(11)7(10)4-5/h3-4,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.933 kcal/mol

Physical Properties
Molecular Weight: 191.057 g/mol	logS: -3.48065	SlogP: 3.26137	Reactive groups: 0

Topological Properties
Globularity: 0.0806454	Sterimol/B1: 2.06381	Sterimol/B2: 3.37047	Sterimol/B3: 4.74983
Sterimol/B4: 4.75015	Sterimol/L: 10.7352

Surface and Volume Properties
Accessible surface: 360.585	Positive charged surface: 158.706	Negative charged surface: 201.88	Volume: 164.125
Hydrophobic surface: 296.181	Hydrophilic surface: 64.404

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.