PUBCHEM-ZINC06090924

MMsINC code: MMs03536881

• Type: Neutral
• Formula: C₁₀H₁₂N₂O₈
• SMILES: O1C(CO)C(O)C(O)C1N1C(=CC(=O)NC1=O)C(O)=O
• InChI: InChI=1/C10H12N2O8/c13-2-4-6(15)7(16)8(20-4)12-3(9(17)18)1-5(14)11-10(12)19/h1,4,6-8,13,15-16H,2H2,(H,17,18)(H,11,14,19)/t4-,6-,7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=67.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.212 g/mol
• logS: -0.16629
• SlogP: -3.0543
• Reactive groups: 0

Topological Properties

• Globularity: 0.100308
• Sterimol/B1: 2.99341
• Sterimol/B2: 3.34921
• Sterimol/B3: 4.25568
• Sterimol/B4: 4.98252
• Sterimol/L: 12.0223

Surface and Volume Properties

• Accessible surface: 443.423
• Positive charged surface: 300.814
• Negative charged surface: 142.609
• Volume: 221.125
• Hydrophobic surface: 121.978
• Hydrophilic surface: 321.445

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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