MMsINC Database Search


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

MMsINC code: MMs00763885

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(OC)cc1)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H15NO5/c1-25-15-8-6-14(7-9-15)19(22)12-10-16-11-13-20(26-16)17-4-2-3-5-18(17)21(23)24/h2-13H,1H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.323 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -6.95087	SlogP: 4.7595	Reactive groups: 1

Topological Properties
Globularity: 0.0345384	Sterimol/B1: 2.09792	Sterimol/B2: 3.0461	Sterimol/B3: 4.58099
Sterimol/B4: 8.51066	Sterimol/L: 16.5606

Surface and Volume Properties
Accessible surface: 607.788	Positive charged surface: 324.101	Negative charged surface: 283.688	Volume: 321
Hydrophobic surface: 502.101	Hydrophilic surface: 105.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.