PUBCHEM-ZINC06521180

MMsINC code: MMs03779584

• Type: Neutral
• Formula: C₁₂H₁₄N₂O₆
• SMILES: O1C(C#C)(CO)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C12H14N2O6/c1-3-12(5-15)8(17)7(16)10(20-12)14-4-6(2)9(18)13-11(14)19/h1,4,7-8,10,15-17H,5H2,2H3,(H,13,18,19)/t7-,8+,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=60.8223 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 282.252 g/mol
• logS: -0.80725
• SlogP: -2.11559
• Reactive groups: 0

Topological Properties

• Globularity: 0.174737
• Sterimol/B1: 2.79095
• Sterimol/B2: 3.44792
• Sterimol/B3: 4.9593
• Sterimol/B4: 5.04381
• Sterimol/L: 12.7573

Surface and Volume Properties

• Accessible surface: 479.559
• Positive charged surface: 291.7
• Negative charged surface: 187.859
• Volume: 240
• Hydrophobic surface: 245.619
• Hydrophilic surface: 233.94

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