MMsINC Database Search


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

MMsINC code: MMs00588243

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C15H13ClN2O3/c1-10(11-5-3-2-4-6-11)17-15(19)13-9-12(18(20)21)7-8-14(13)16/h2-10H,1H3,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5291 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -5.15064	SlogP: 3.8347	Reactive groups: 0

Topological Properties
Globularity: 0.0681347	Sterimol/B1: 2.24234	Sterimol/B2: 3.36899	Sterimol/B3: 4.7748
Sterimol/B4: 7.01279	Sterimol/L: 14.1698

Surface and Volume Properties
Accessible surface: 516.619	Positive charged surface: 217.301	Negative charged surface: 299.318	Volume: 267.125
Hydrophobic surface: 392.572	Hydrophilic surface: 124.047

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