MMsINC Database Search


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

MMsINC code: MMs00063406

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6097 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -2.5221	SlogP: 1.6917	Reactive groups: 0

Topological Properties
Globularity: 0.0158455	Sterimol/B1: 2.37668	Sterimol/B2: 2.37723	Sterimol/B3: 3.32884
Sterimol/B4: 5.86836	Sterimol/L: 12.732

Surface and Volume Properties
Accessible surface: 395.516	Positive charged surface: 212.058	Negative charged surface: 183.459	Volume: 181.125
Hydrophobic surface: 199.881	Hydrophilic surface: 195.635

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

MMs00063407
ASINEX-ZINC00043837