MMsINC Database Search


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

MMsINC code: MMs01245202

Type: Neutral
Formula: C₁₀H₉NO₄

SMILES:

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

InChI:

InChI=1/C10H9NO4/c1-7(2)10(12)15-9-5-3-8(4-6-9)11(13)14/h3-6H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4691 kcal/mol

Physical Properties
Molecular Weight: 207.185 g/mol	logS: -3.03445	SlogP: 2.0763	Reactive groups: 0

Topological Properties
Globularity: 0.0692693	Sterimol/B1: 2.46617	Sterimol/B2: 2.96585	Sterimol/B3: 4.14503
Sterimol/B4: 4.19227	Sterimol/L: 13.5574

Surface and Volume Properties
Accessible surface: 410.069	Positive charged surface: 183.16	Negative charged surface: 226.909	Volume: 185
Hydrophobic surface: 261.526	Hydrophilic surface: 148.543

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.