MMsINC Database Search


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MMsINC code: MMs00360424

Type: Neutral
Formula: C₁₆H₂₁Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(NC(=O)c1ccccc1C)N1CC(OC(C1)C)C

InChI:

InChI=1/C16H21Cl3N2O2/c1-10-6-4-5-7-13(10)14(22)20-15(16(17,18)19)21-8-11(2)23-12(3)9-21/h4-7,11-12,15H,8-9H2,1-3H3,(H,20,22)/t11-,12+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.069 kcal/mol

Physical Properties
Molecular Weight: 379.715 g/mol	logS: -5.13721	SlogP: 3.95022	Reactive groups: 0

Topological Properties
Globularity: 0.265463	Sterimol/B1: 3.14194	Sterimol/B2: 4.78492	Sterimol/B3: 5.37751
Sterimol/B4: 7.27522	Sterimol/L: 12.8795

Surface and Volume Properties
Accessible surface: 590.445	Positive charged surface: 291.802	Negative charged surface: 298.643	Volume: 333.25
Hydrophobic surface: 379.683	Hydrophilic surface: 210.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.