MMsINC Database Search


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MMsINC code: MMs02317600

Type: Neutral
Formula: C₉H₁₀Cl₂O₂

SMILES:

Clc1ccc(OCC(O)CCl)cc1

InChI:

InChI=1/C9H10Cl2O2/c10-5-8(12)6-13-9-3-1-7(11)2-4-9/h1-4,8,12H,5-6H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7332 kcal/mol

Physical Properties
Molecular Weight: 221.083 g/mol	logS: -2.73229	SlogP: 2.3185	Reactive groups: 1

Topological Properties
Globularity: 0.0456214	Sterimol/B1: 2.40575	Sterimol/B2: 2.53606	Sterimol/B3: 3.27594
Sterimol/B4: 5.23243	Sterimol/L: 14.7419

Surface and Volume Properties
Accessible surface: 418.562	Positive charged surface: 190.568	Negative charged surface: 227.994	Volume: 188.625
Hydrophobic surface: 299.431	Hydrophilic surface: 119.131

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.