MMsINC Database Search


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MMsINC code: MMs03422672

Type: Neutral
Formula: C₉H₁₀Cl₂O

SMILES:

Clc1cc(cc(Cl)c1OCC)C

InChI:

InChI=1/C9H10Cl2O/c1-3-12-9-7(10)4-6(2)5-8(9)11/h4-5H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4783 kcal/mol

Physical Properties
Molecular Weight: 205.084 g/mol	logS: -3.70497	SlogP: 3.70052	Reactive groups: 0

Topological Properties
Globularity: 0.0394293	Sterimol/B1: 2.53111	Sterimol/B2: 2.576	Sterimol/B3: 4.74902
Sterimol/B4: 4.75137	Sterimol/L: 12.0148

Surface and Volume Properties
Accessible surface: 389.165	Positive charged surface: 187.208	Negative charged surface: 201.956	Volume: 184.125
Hydrophobic surface: 358.953	Hydrophilic surface: 30.212

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.