MMsINC Database Search


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

MMsINC code: MMs00002869

Type: Neutral
Formula: C₁₁H₇NO₄

SMILES:

o1c(ccc1C=O)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H7NO4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.875 kcal/mol

Physical Properties
Molecular Weight: 217.18 g/mol	logS: -4.32797	SlogP: 2.6673	Reactive groups: 1

Topological Properties
Globularity: 1.65032e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09905	Sterimol/B3: 2.86333
Sterimol/B4: 5.05574	Sterimol/L: 13.9771

Surface and Volume Properties
Accessible surface: 407.493	Positive charged surface: 182.308	Negative charged surface: 225.185	Volume: 188
Hydrophobic surface: 250.993	Hydrophilic surface: 156.5

Pharmacophoric Properties
Hydrogen bond donors: 0	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.