NCID-ZINC05463782

MMsINC code: MMs02464569

• 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)=117.405 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: 0.233769
• Sterimol/B1: 2.84617
• Sterimol/B2: 3.65777
• Sterimol/B3: 6.44695
• Sterimol/B4: 7.32624
• Sterimol/L: 12.5187

Surface and Volume Properties

• Accessible surface: 533.052
• Positive charged surface: 350.088
• Negative charged surface: 182.964
• Volume: 293.5
• Hydrophobic surface: 185.808
• Hydrophilic surface: 347.244

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