MMsINC Database Search


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

MMsINC code: MMs00540853

Type: Neutral
Formula: C₁₂H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1Nc1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C12H16N2O6/c1-6-4-7(14(18)19)2-3-8(6)13-12-11(17)10(16)9(5-15)20-12/h2-4,9-13,15-17H,5H2,1H3/t9-,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.292 kcal/mol

Physical Properties
Molecular Weight: 284.268 g/mol	logS: -1.69663	SlogP: -0.24588	Reactive groups: 0

Topological Properties
Globularity: 0.169931	Sterimol/B1: 2.09269	Sterimol/B2: 3.05545	Sterimol/B3: 5.74099
Sterimol/B4: 6.38972	Sterimol/L: 14.2419

Surface and Volume Properties
Accessible surface: 496.684	Positive charged surface: 294.09	Negative charged surface: 202.594	Volume: 246
Hydrophobic surface: 264.426	Hydrophilic surface: 232.258

Pharmacophoric Properties
Hydrogen bond donors: 4	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.