MMsINC Database Search


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

MMsINC code: MMs01232228

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C16H15ClN2O3/c1-3-11-6-4-5-10(2)15(11)18-16(20)13-9-12(19(21)22)7-8-14(13)17/h4-9H,3H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.042 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -5.71555	SlogP: 4.37129	Reactive groups: 0

Topological Properties
Globularity: 0.166046	Sterimol/B1: 2.48652	Sterimol/B2: 4.41407	Sterimol/B3: 5.74193
Sterimol/B4: 7.78866	Sterimol/L: 14.5759

Surface and Volume Properties
Accessible surface: 521.314	Positive charged surface: 234.406	Negative charged surface: 286.908	Volume: 284.5
Hydrophobic surface: 404.369	Hydrophilic surface: 116.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.