PUBCHEM-ZINC05132915

MMsINC code: MMs03207856

• Type: Neutral
• Formula: C₁₂H₁₆N₂O₆
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(\C=C\C)C(=O)NC1=O
• InChI: InChI=1/C12H16N2O6/c1-2-3-6-4-14(12(19)13-10(6)18)11-9(17)8(16)7(5-15)20-11/h2-4,7-9,11,15-17H,5H2,1H3,(H,13,18,19)/b3-2+/t7-,8-,9+,11-/m1/s1

Potential Energy
Epot(MMFF94)=92.6655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.268 g/mol
• logS: -1.02132
• SlogP: -1.5628
• Reactive groups: 0

Topological Properties

• Globularity: 0.079404
• Sterimol/B1: 3.5025
• Sterimol/B2: 3.58775
• Sterimol/B3: 4.44996
• Sterimol/B4: 4.90785
• Sterimol/L: 15.3728

Surface and Volume Properties

• Accessible surface: 493.792
• Positive charged surface: 338.034
• Negative charged surface: 155.758
• Volume: 245.5
• Hydrophobic surface: 242.639
• Hydrophilic surface: 251.153

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