MMsINC Database Search


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MMsINC code: MMs02689101

Type: Neutral
Formula: C₉H₁₀Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1OCC)CO

InChI:

InChI=1/C9H10Cl2O2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3-4,12H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4171 kcal/mol

Physical Properties
Molecular Weight: 221.083 g/mol	logS: -3.00207	SlogP: 3.1508	Reactive groups: 0

Topological Properties
Globularity: 0.0391294	Sterimol/B1: 2.54242	Sterimol/B2: 2.58073	Sterimol/B3: 4.749
Sterimol/B4: 4.75054	Sterimol/L: 13.0162

Surface and Volume Properties
Accessible surface: 409.466	Positive charged surface: 210.591	Negative charged surface: 198.875	Volume: 190.25
Hydrophobic surface: 316.854	Hydrophilic surface: 92.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.