MMsINC Database Search


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

MMsINC code: MMs01483021

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ncccc1C(OC(C(=O)NC1CCCC1)C)=O

InChI:

InChI=1/C14H17ClN2O3/c1-9(13(18)17-10-5-2-3-6-10)20-14(19)11-7-4-8-16-12(11)15/h4,7-10H,2-3,5-6H2,1H3,(H,17,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2415 kcal/mol

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

Topological Properties
Globularity: 0.0601195	Sterimol/B1: 2.26875	Sterimol/B2: 3.09189	Sterimol/B3: 5.29821
Sterimol/B4: 5.72024	Sterimol/L: 16.5707

Surface and Volume Properties
Accessible surface: 535.369	Positive charged surface: 330.613	Negative charged surface: 204.756	Volume: 270.375
Hydrophobic surface: 433.326	Hydrophilic surface: 102.043

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.