MMsINC Database Search


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

MMsINC code: MMs00111672

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

o1cccc1C(Oc1cc(C)c([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C12H9NO5/c1-8-7-9(4-5-10(8)13(15)16)18-12(14)11-3-2-6-17-11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7414 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -4.20121	SlogP: 2.71542	Reactive groups: 0

Topological Properties
Globularity: 0.0465162	Sterimol/B1: 2.32116	Sterimol/B2: 2.83793	Sterimol/B3: 3.62362
Sterimol/B4: 6.06707	Sterimol/L: 14.9753

Surface and Volume Properties
Accessible surface: 449.403	Positive charged surface: 196.688	Negative charged surface: 252.714	Volume: 212.375
Hydrophobic surface: 326.53	Hydrophilic surface: 122.873

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.