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MMsINC code: MMs02850694

Type: Neutral
Formula: C₁₃H₁₂Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCC=C)C(OCC=C)=O

InChI:

InChI=1/C13H12Cl2O3/c1-3-5-17-12-10(14)7-9(8-11(12)15)13(16)18-6-4-2/h3-4,7-8H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8668 kcal/mol

Physical Properties
Molecular Weight: 287.142 g/mol	logS: -4.27803	SlogP: 3.901	Reactive groups: 0

Topological Properties
Globularity: 0.0283311	Sterimol/B1: 2.34148	Sterimol/B2: 3.6585	Sterimol/B3: 4.38062
Sterimol/B4: 4.96144	Sterimol/L: 17.3462

Surface and Volume Properties
Accessible surface: 519.364	Positive charged surface: 239.14	Negative charged surface: 280.224	Volume: 255.875
Hydrophobic surface: 358.181	Hydrophilic surface: 161.183

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.