MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00182060

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.11 kcal/mol

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

Topological Properties
Globularity: 0.103364	Sterimol/B1: 3.47856	Sterimol/B2: 4.60769	Sterimol/B3: 5.33211
Sterimol/B4: 6.20263	Sterimol/L: 15.4253

Surface and Volume Properties
Accessible surface: 568.702	Positive charged surface: 269.374	Negative charged surface: 299.328	Volume: 316
Hydrophobic surface: 347.47	Hydrophilic surface: 221.232

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.