MMsINC Database Search


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

MMsINC code: MMs02458598

Type: Neutral
Formula: C₆H₁₂N₂O₆

SMILES:

O1C(CO)C(O)C(O)C1NC(=O)NO

InChI:

InChI=1/C6H12N2O6/c9-1-2-3(10)4(11)5(14-2)7-6(12)8-13/h2-5,9-11,13H,1H2,(H2,7,8,12)/t2-,3-,4+,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.827 kcal/mol

Physical Properties
Molecular Weight: 208.17 g/mol	logS: 0.9217	SlogP: -2.8862	Reactive groups: 0

Topological Properties
Globularity: 0.0991896	Sterimol/B1: 2.6375	Sterimol/B2: 3.23342	Sterimol/B3: 3.70314
Sterimol/B4: 5.29754	Sterimol/L: 12.4832

Surface and Volume Properties
Accessible surface: 394.63	Positive charged surface: 271.18	Negative charged surface: 123.45	Volume: 167.625
Hydrophobic surface: 99.653	Hydrophilic surface: 294.977

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.