MMsINC Database Search


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

MMsINC code: MMs02699415

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

o1cccc1C(OCc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C12H9NO5/c14-12(11-2-1-7-17-11)18-8-9-3-5-10(6-4-9)13(15)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0851 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -4.07631	SlogP: 2.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0753635	Sterimol/B1: 3.53706	Sterimol/B2: 3.61641	Sterimol/B3: 3.62091
Sterimol/B4: 4.78273	Sterimol/L: 15.5066

Surface and Volume Properties
Accessible surface: 460.391	Positive charged surface: 199.853	Negative charged surface: 260.538	Volume: 214.5
Hydrophobic surface: 319.811	Hydrophilic surface: 140.58

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.