MMsINC Database Search


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

MMsINC code: MMs01378911

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccccc1CNC(=O)C(NC(=O)COc1ccccc1)C

InChI:

InChI=1/C18H19ClN2O3/c1-13(18(23)20-11-14-7-5-6-10-16(14)19)21-17(22)12-24-15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3998 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.6098	SlogP: 2.8063	Reactive groups: 0

Topological Properties
Globularity: 0.0357153	Sterimol/B1: 1.969	Sterimol/B2: 3.49626	Sterimol/B3: 4.23868
Sterimol/B4: 6.45661	Sterimol/L: 20.8879

Surface and Volume Properties
Accessible surface: 630.772	Positive charged surface: 344.41	Negative charged surface: 286.362	Volume: 325
Hydrophobic surface: 518.845	Hydrophilic surface: 111.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.