MMsINC Database Search


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MMsINC code: MMs03724385

Type: Neutral
Formula: C₁₅H₁₈Cl₃NO

SMILES:

ClC1(Cl)C(CC)(C(=O)NC(C)c2ccc(Cl)cc2)C1C

InChI:

InChI=1/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/t9-,10-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4812 kcal/mol

Physical Properties
Molecular Weight: 334.674 g/mol	logS: -5.20488	SlogP: 5.2526	Reactive groups: 1

Topological Properties
Globularity: 0.189478	Sterimol/B1: 2.28382	Sterimol/B2: 2.5511	Sterimol/B3: 6.00888
Sterimol/B4: 6.4108	Sterimol/L: 15.3156

Surface and Volume Properties
Accessible surface: 543.858	Positive charged surface: 236.062	Negative charged surface: 307.797	Volume: 300
Hydrophobic surface: 387.975	Hydrophilic surface: 155.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.