MMsINC Database Search


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MMsINC code: MMs03434818

Type: Neutral
Formula: C₁₅H₁₉Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(NC(=O)c1ccccc1)N1CC(OC(C1)C)C

InChI:

InChI=1/C15H19Cl3N2O2/c1-10-8-20(9-11(2)22-10)14(15(16,17)18)19-13(21)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,19,21)/t10-,11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.958 kcal/mol

Physical Properties
Molecular Weight: 365.688 g/mol	logS: -4.66329	SlogP: 3.6418	Reactive groups: 0

Topological Properties
Globularity: 0.211705	Sterimol/B1: 1.969	Sterimol/B2: 4.19953	Sterimol/B3: 5.71691
Sterimol/B4: 7.22119	Sterimol/L: 14.0788

Surface and Volume Properties
Accessible surface: 559.932	Positive charged surface: 261.012	Negative charged surface: 298.92	Volume: 314.25
Hydrophobic surface: 342.613	Hydrophilic surface: 217.319

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.