MMsINC Database Search


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

MMsINC code: MMs02801243

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

o1c(ccc1C=O)-c1cc(C)c(C)c([N+](=O)[O-])c1

InChI:

InChI=1/C13H11NO4/c1-8-5-10(6-12(9(8)2)14(16)17)13-4-3-11(7-15)18-13/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9337 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -4.96236	SlogP: 3.28414	Reactive groups: 1

Topological Properties
Globularity: 0.0134947	Sterimol/B1: 2.20799	Sterimol/B2: 2.41456	Sterimol/B3: 2.50994
Sterimol/B4: 7.75686	Sterimol/L: 13.4529

Surface and Volume Properties
Accessible surface: 447.127	Positive charged surface: 222.613	Negative charged surface: 224.514	Volume: 219.875
Hydrophobic surface: 301.07	Hydrophilic surface: 146.057

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.