MMsINC Database Search


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MMsINC code: MMs03541894

Type: Neutral
Formula: C₁₂H₁₄Cl₂O₂

SMILES:

ClC(CCOC(=O)c1ccccc1)CCCl

InChI:

InChI=1/C12H14Cl2O2/c13-8-6-11(14)7-9-16-12(15)10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3603 kcal/mol

Physical Properties
Molecular Weight: 261.148 g/mol	logS: -3.70071	SlogP: 3.8897	Reactive groups: 1

Topological Properties
Globularity: 0.0196388	Sterimol/B1: 2.54906	Sterimol/B2: 3.384	Sterimol/B3: 3.59616
Sterimol/B4: 4.63212	Sterimol/L: 17.0215

Surface and Volume Properties
Accessible surface: 497.336	Positive charged surface: 247.418	Negative charged surface: 249.918	Volume: 238.875
Hydrophobic surface: 334.01	Hydrophilic surface: 163.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.