MMsINC Database Search


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MMsINC code: MMs02253409

Type: Neutral
Formula: C₁₂H₁₂Cl₂O₂

SMILES:

ClC(COc1ccc(OCC(Cl)=C)cc1)=C

InChI:

InChI=1/C12H12Cl2O2/c1-9(13)7-15-11-3-5-12(6-4-11)16-8-10(2)14/h3-6H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8075 kcal/mol

Physical Properties
Molecular Weight: 259.132 g/mol	logS: -4.13976	SlogP: 4.167	Reactive groups: 0

Topological Properties
Globularity: 0.039349	Sterimol/B1: 2.15667	Sterimol/B2: 3.21661	Sterimol/B3: 4.4335
Sterimol/B4: 5.0863	Sterimol/L: 16.4279

Surface and Volume Properties
Accessible surface: 493.384	Positive charged surface: 212.72	Negative charged surface: 280.664	Volume: 233.375
Hydrophobic surface: 400.584	Hydrophilic surface: 92.8

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.