MMsINC Database Search


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

MMsINC code: MMs03098701

Type: Ionized
Formula: C₈H₆NO₅-

SMILES:

OCc1ccc(cc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H7NO5/c10-4-6-2-1-5(8(11)12)3-7(6)9(13)14/h1-3,10H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0988 kcal/mol

Physical Properties
Molecular Weight: 196.138 g/mol	logS: -2.17598	SlogP: -0.283	Reactive groups: 0

Topological Properties
Globularity: 0.030484	Sterimol/B1: 2.46301	Sterimol/B2: 2.6618	Sterimol/B3: 2.67829
Sterimol/B4: 6.31022	Sterimol/L: 11.0514

Surface and Volume Properties
Accessible surface: 353.586	Positive charged surface: 141.656	Negative charged surface: 211.93	Volume: 157.625
Hydrophobic surface: 136.561	Hydrophilic surface: 217.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs03098700
PUBCHEM-ZINC04202316