MMsINC Database Search


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MMsINC code: MMs00125610

Type: Neutral
Formula: C₁₂H₁₄Cl₃NO

SMILES:

ClC(Cl)(Cl)C(NC(=O)C(C)C)c1ccccc1

InChI:

InChI=1/C12H14Cl3NO/c1-8(2)11(17)16-10(12(13,14)15)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0793 kcal/mol

Physical Properties
Molecular Weight: 294.609 g/mol	logS: -4.34967	SlogP: 4.3855	Reactive groups: 0

Topological Properties
Globularity: 0.122925	Sterimol/B1: 3.07977	Sterimol/B2: 4.10309	Sterimol/B3: 4.8896
Sterimol/B4: 5.1582	Sterimol/L: 13.1627

Surface and Volume Properties
Accessible surface: 474.633	Positive charged surface: 213.128	Negative charged surface: 261.505	Volume: 254.25
Hydrophobic surface: 280.316	Hydrophilic surface: 194.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.