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MMsINC code: MMs01333112

Type: Neutral
Formula: C₁₃H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)COC(=O)C1CCC1

InChI:

InChI=1/C13H12Cl2O3/c14-9-4-5-10(11(15)6-9)12(16)7-18-13(17)8-2-1-3-8/h4-6,8H,1-3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7895 kcal/mol

Physical Properties
Molecular Weight: 287.142 g/mol	logS: -4.39062	SlogP: 3.5194	Reactive groups: 0

Topological Properties
Globularity: 0.0266219	Sterimol/B1: 2.52856	Sterimol/B2: 2.99691	Sterimol/B3: 3.13595
Sterimol/B4: 6.41655	Sterimol/L: 16.6064

Surface and Volume Properties
Accessible surface: 499.789	Positive charged surface: 112.181	Negative charged surface: 217.484	Volume: 245.875
Hydrophobic surface: 439.497	Hydrophilic surface: 60.292

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.