MMsINC Database Search


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

MMsINC code: MMs00103304

Type: Neutral
Formula: C₁₃H₉NO₅

SMILES:

o1c(ccc1\C=C\C(O)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H9NO5/c15-13(16)8-6-9-5-7-12(19-9)10-3-1-2-4-11(10)14(17)18/h1-8H,(H,15,16)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1229 kcal/mol

Physical Properties
Molecular Weight: 259.217 g/mol	logS: -4.79708	SlogP: 2.9526	Reactive groups: 0

Topological Properties
Globularity: 0.0586604	Sterimol/B1: 2.097	Sterimol/B2: 4.13813	Sterimol/B3: 4.42476
Sterimol/B4: 5.12039	Sterimol/L: 14.3119

Surface and Volume Properties
Accessible surface: 459.865	Positive charged surface: 215.45	Negative charged surface: 244.416	Volume: 223.375
Hydrophobic surface: 294.154	Hydrophilic surface: 165.711

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

MMs00103305
ASINEX-ZINC00266860