MMsINC Database Search


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

MMsINC code: MMs00355267

Type: Neutral
Formula: C₁₃H₁₄N₂O₆

SMILES:

O1CC(O)C(O)C(O)C1n1c2c(cc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C13H14N2O6/c16-10-6-21-13(12(18)11(10)17)14-4-3-7-5-8(15(19)20)1-2-9(7)14/h1-5,10-13,16-18H,6H2/t10-,11-,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.688 kcal/mol

Physical Properties
Molecular Weight: 294.263 g/mol	logS: -1.92361	SlogP: 0.2565	Reactive groups: 0

Topological Properties
Globularity: 0.0668425	Sterimol/B1: 2.50634	Sterimol/B2: 2.89935	Sterimol/B3: 3.89802
Sterimol/B4: 6.31982	Sterimol/L: 15.3552

Surface and Volume Properties
Accessible surface: 483.278	Positive charged surface: 279.891	Negative charged surface: 197.576	Volume: 247.875
Hydrophobic surface: 263.745	Hydrophilic surface: 219.533

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.