MMsINC Database Search


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

MMsINC code: MMs01479424

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C15H17ClN2O2/c16-12-6-4-11(5-7-12)10-18-13(19)15(17-14(18)20)8-2-1-3-9-15/h4-7H,1-3,8-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6415 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -4.00782	SlogP: 3.3611	Reactive groups: 0

Topological Properties
Globularity: 0.137908	Sterimol/B1: 2.75654	Sterimol/B2: 3.42408	Sterimol/B3: 4.86308
Sterimol/B4: 5.15018	Sterimol/L: 14.5988

Surface and Volume Properties
Accessible surface: 496.344	Positive charged surface: 284.313	Negative charged surface: 212.031	Volume: 269
Hydrophobic surface: 414.47	Hydrophilic surface: 81.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.