MMsINC Database Search


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

MMsINC code: MMs02137702

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(Cc1ccccc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C14H13NO3/c1-11-7-8-13(9-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9864 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -4.15386	SlogP: 3.74862	Reactive groups: 0

Topological Properties
Globularity: 0.0629422	Sterimol/B1: 3.2919	Sterimol/B2: 3.59161	Sterimol/B3: 3.6729
Sterimol/B4: 5.53565	Sterimol/L: 14.9795

Surface and Volume Properties
Accessible surface: 470.876	Positive charged surface: 234.56	Negative charged surface: 236.315	Volume: 231.875
Hydrophobic surface: 388.383	Hydrophilic surface: 82.493

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.