MMsINC Database Search


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

MMsINC code: MMs01225787

Type: Neutral
Formula: C₁₁H₇NO₅

SMILES:

o1c(ccc1C(O)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5355 kcal/mol

Physical Properties
Molecular Weight: 233.179 g/mol	logS: -4.29126	SlogP: 2.553	Reactive groups: 0

Topological Properties
Globularity: 0.0608333	Sterimol/B1: 2.34042	Sterimol/B2: 2.73022	Sterimol/B3: 3.4802
Sterimol/B4: 6.0714	Sterimol/L: 12.9652

Surface and Volume Properties
Accessible surface: 410.666	Positive charged surface: 190.073	Negative charged surface: 220.593	Volume: 194
Hydrophobic surface: 239.937	Hydrophilic surface: 170.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01225788
ENAMINE-ZINC00155127