PUBCHEM-ZINC01431207

MMsINC code: MMs02805027

• Type: Neutral
• Formula: C₉H₁₂N₂O₆
• SMILES: O1CC(O)C(O)C(O)C1N1C=CC(=O)NC1=O
• InChI: InChI=1/C9H12N2O6/c12-4-3-17-8(7(15)6(4)14)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m0/s1

Potential Energy
Epot(MMFF94)=33.7994 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 244.203 g/mol
• logS: 0.12835
• SlogP: -2.5091
• Reactive groups: 0

Topological Properties

• Globularity: 0.10871
• Sterimol/B1: 2.50779
• Sterimol/B2: 3.28892
• Sterimol/B3: 3.5312
• Sterimol/B4: 5.16033
• Sterimol/L: 12.9563

Surface and Volume Properties

• Accessible surface: 403.775
• Positive charged surface: 271.027
• Negative charged surface: 132.748
• Volume: 197.875
• Hydrophobic surface: 162.693
• Hydrophilic surface: 241.082

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0
• Oprea's lead like rule: 1