MMsINC Database Search


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MMsINC code: MMs02253466

Type: Neutral
Formula: C₁₀H₁₂Cl₂O₂

SMILES:

Clc1ccccc1OCCOCCCl

InChI:

InChI=1/C10H12Cl2O2/c11-5-6-13-7-8-14-10-4-2-1-3-9(10)12/h1-4H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4521 kcal/mol

Physical Properties
Molecular Weight: 235.11 g/mol	logS: -3.07747	SlogP: 2.9742	Reactive groups: 1

Topological Properties
Globularity: 0.0662778	Sterimol/B1: 2.68751	Sterimol/B2: 3.86249	Sterimol/B3: 3.86671
Sterimol/B4: 5.60678	Sterimol/L: 13.8412

Surface and Volume Properties
Accessible surface: 460.725	Positive charged surface: 252.048	Negative charged surface: 208.677	Volume: 208.5
Hydrophobic surface: 387.999	Hydrophilic surface: 72.726

Pharmacophoric Properties
Hydrogen bond donors: 0	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.