MMsINC Database Search


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

MMsINC code: MMs01483390

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ncc(cc1)C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C14H17ClN2O3/c1-9(13(18)17-11-4-2-3-5-11)20-14(19)10-6-7-12(15)16-8-10/h6-9,11H,2-5H2,1H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8329 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -3.00972	SlogP: 2.3391	Reactive groups: 0

Topological Properties
Globularity: 0.0619435	Sterimol/B1: 2.08227	Sterimol/B2: 2.72815	Sterimol/B3: 3.95314
Sterimol/B4: 6.28732	Sterimol/L: 17.5316

Surface and Volume Properties
Accessible surface: 543.803	Positive charged surface: 321.113	Negative charged surface: 222.69	Volume: 273.625
Hydrophobic surface: 434.609	Hydrophilic surface: 109.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.