MMsINC Database Search


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

MMsINC code: MMs03260619

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

Oc1ccc(cc1)\C=C(\[N+](=O)[O-])/C

InChI:

InChI=1/C9H9NO3/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-6,11H,1H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1671 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -2.33593	SlogP: 2.0297	Reactive groups: 1

Topological Properties
Globularity: 0.0645512	Sterimol/B1: 2.4494	Sterimol/B2: 3.46553	Sterimol/B3: 3.65978
Sterimol/B4: 4.04468	Sterimol/L: 11.6066

Surface and Volume Properties
Accessible surface: 360.386	Positive charged surface: 193.477	Negative charged surface: 166.909	Volume: 163.625
Hydrophobic surface: 248.316	Hydrophilic surface: 112.07

Pharmacophoric Properties
Hydrogen bond donors: 1	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.