PUBCHEM-ZINC05641077

MMsINC code: MMs03332382

• Type: Neutral
• Formula: C₁₇H₂₈O₇
• SMILES: O1CC(C\C=C\C(C(O)C)C)C(O)C(O)C1C(O)\C(=C/C(O)=O)\C
• InChI: InChI=1/C17H28O7/c1-9(11(3)18)5-4-6-12-8-24-17(16(23)15(12)22)14(21)10(2)7-13(19)20/h4-5,7,9,11-12,14-18,21-23H,6,8H2,1-3H3,(H,19,20)/b5-4+,10-7+/t9-,11-,12+,14+,15+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=81.9098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.404 g/mol
• logS: -0.77889
• SlogP: 0.0782
• Reactive groups: 0

Topological Properties

• Globularity: 0.0732696
• Sterimol/B1: 3.10346
• Sterimol/B2: 4.21077
• Sterimol/B3: 5.13277
• Sterimol/B4: 5.56904
• Sterimol/L: 16.3624

Surface and Volume Properties

• Accessible surface: 601.174
• Positive charged surface: 428.12
• Negative charged surface: 173.054
• Volume: 331
• Hydrophobic surface: 314.698
• Hydrophilic surface: 286.476

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1