PUBCHEM-ZINC06521432

MMsINC code: MMs03779819

• Type: Neutral
• Formula: C₁₂H₁₆N₂O₈
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(C)C(=O)N(CC(O)=O)C1=O
• InChI: InChI=1/C12H16N2O8/c1-5-2-14(11-9(19)8(18)6(4-15)22-11)12(21)13(10(5)20)3-7(16)17/h2,6,8-9,11,15,18-19H,3-4H2,1H3,(H,16,17)/t6-,8-,9-,11-/m1/s1

Potential Energy
Epot(MMFF94)=51.3842 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.266 g/mol
• logS: 0.22155
• SlogP: -2.322
• Reactive groups: 0

Topological Properties

• Globularity: 0.161225
• Sterimol/B1: 1.969
• Sterimol/B2: 3.8762
• Sterimol/B3: 4.96245
• Sterimol/B4: 7.18961
• Sterimol/L: 13.7994

Surface and Volume Properties

• Accessible surface: 517.966
• Positive charged surface: 339.182
• Negative charged surface: 178.784
• Volume: 260.625
• Hydrophobic surface: 211.874
• Hydrophilic surface: 306.092

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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