MMsINC Database Search


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

MMsINC code: MMs00104543

Type: Neutral
Formula: C₁₆H₁₄N₂O₅

SMILES:

O1c2c(OCC1CNC(=O)c1ccccc1[N+](=O)[O-])cccc2

InChI:

InChI=1/C16H14N2O5/c19-16(12-5-1-2-6-13(12)18(20)21)17-9-11-10-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2727 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -4.36518	SlogP: 2.1646	Reactive groups: 0

Topological Properties
Globularity: 0.0949662	Sterimol/B1: 2.4675	Sterimol/B2: 3.72842	Sterimol/B3: 5.7015
Sterimol/B4: 6.57289	Sterimol/L: 15.6778

Surface and Volume Properties
Accessible surface: 541.814	Positive charged surface: 300.102	Negative charged surface: 241.713	Volume: 278.125
Hydrophobic surface: 424.679	Hydrophilic surface: 117.135

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.