MMsINC Database Search


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MMsINC code: MMs02840713

Type: Neutral
Formula: C₁₂H₁₄Cl₂O₃

SMILES:

ClC(Cl)(Oc1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C12H14Cl2O3/c1-2-3-9-16-11(15)12(13,14)17-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.544 kcal/mol

Physical Properties
Molecular Weight: 277.147 g/mol	logS: -4.53011	SlogP: 3.96	Reactive groups: 0

Topological Properties
Globularity: 0.0175348	Sterimol/B1: 3.38943	Sterimol/B2: 3.51491	Sterimol/B3: 3.51783
Sterimol/B4: 4.4337	Sterimol/L: 17.2275

Surface and Volume Properties
Accessible surface: 506.053	Positive charged surface: 259.543	Negative charged surface: 246.511	Volume: 243.625
Hydrophobic surface: 345.34	Hydrophilic surface: 160.713

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.