NCID-ZINC05463786

MMsINC code: MMs02464573

• Type: Neutral
• Formula: C₁₄H₁₇NO₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1O\C(=C(/C=C\C(O)=O)\CC(O)=O)\C#N
• InChI: InChI=1/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1-,7-6-/t8-,11-,12+,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=111.43 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.287 g/mol
• logS: -0.3112
• SlogP: -2.30392
• Reactive groups: 0

Topological Properties

• Globularity: 0.207636
• Sterimol/B1: 2.89749
• Sterimol/B2: 3.61883
• Sterimol/B3: 6.47924
• Sterimol/B4: 7.07206
• Sterimol/L: 12.6609

Surface and Volume Properties

• Accessible surface: 536.297
• Positive charged surface: 345.931
• Negative charged surface: 190.366
• Volume: 292.625
• Hydrophobic surface: 179.98
• Hydrophilic surface: 356.317

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0