MMsINC Database Search


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MMsINC code: MMs00715362

Type: Neutral
Formula: C₁₂H₁₄Cl₃NO

SMILES:

ClC(Cl)(Cl)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C12H14Cl3NO/c13-12(14,15)11(17)16-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1765 kcal/mol

Physical Properties
Molecular Weight: 294.609 g/mol	logS: -4.71723	SlogP: 3.91557	Reactive groups: 0

Topological Properties
Globularity: 0.056818	Sterimol/B1: 3.02362	Sterimol/B2: 3.61743	Sterimol/B3: 3.61863
Sterimol/B4: 3.83372	Sterimol/L: 16.9658

Surface and Volume Properties
Accessible surface: 521.906	Positive charged surface: 223.047	Negative charged surface: 298.858	Volume: 258.75
Hydrophobic surface: 310.695	Hydrophilic surface: 211.211

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