MMsINC Database Search


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MMsINC code: MMs03506602

Type: Neutral
Formula: C₉H₁₀Cl₂O₂

SMILES:

Clc1cc(Cl)ccc1OCC(O)C

InChI:

InChI=1/C9H10Cl2O2/c1-6(12)5-13-9-3-2-7(10)4-8(9)11/h2-4,6,12H,5H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7714 kcal/mol

Physical Properties
Molecular Weight: 221.083 g/mol	logS: -3.02851	SlogP: 2.753	Reactive groups: 0

Topological Properties
Globularity: 0.0682282	Sterimol/B1: 2.46483	Sterimol/B2: 4.15276	Sterimol/B3: 4.22927
Sterimol/B4: 4.40058	Sterimol/L: 13.0238

Surface and Volume Properties
Accessible surface: 408.199	Positive charged surface: 192.004	Negative charged surface: 216.195	Volume: 190.875
Hydrophobic surface: 338.395	Hydrophilic surface: 69.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.