MMsINC Database Search


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

MMsINC code: MMs01084759

Type: Neutral
Formula: C₁₁H₁₃NO₆

SMILES:

O(CC(OC)OC)c1ccc([N+](=O)[O-])cc1C=O

InChI:

InChI=1/C11H13NO6/c1-16-11(17-2)7-18-10-4-3-9(12(14)15)5-8(10)6-13/h3-6,11H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3297 kcal/mol

Physical Properties
Molecular Weight: 255.226 g/mol	logS: -2.39761	SlogP: 1.405	Reactive groups: 1

Topological Properties
Globularity: 0.0723478	Sterimol/B1: 2.45458	Sterimol/B2: 4.04376	Sterimol/B3: 5.05411
Sterimol/B4: 5.52551	Sterimol/L: 14.1173

Surface and Volume Properties
Accessible surface: 466.523	Positive charged surface: 300.797	Negative charged surface: 165.726	Volume: 221.375
Hydrophobic surface: 308.491	Hydrophilic surface: 158.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.