PUBCHEM-ZINC06036470

MMsINC code: MMs03506307

• Type: Neutral
• Formula: C₂₇H₄₃FO₃
• SMILES: FC(C(O)(C)C)CCC(C)C1CCC2\C(\CCCC12C)=C/C=C/1\CC(O)CC(O)C\1=C
• InChI: InChI=1/C27H43FO3/c1-17(8-13-25(28)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(30)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/b19-9-,20-10+/t17-,21+,22-,23+,24-,25-,27-/m1/s1

Potential Energy
Epot(MMFF94)=185.136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.636 g/mol
• logS: -7.70972
• SlogP: 6.0726
• Reactive groups: 0

Topological Properties

• Globularity: 0.0734852
• Sterimol/B1: 3.58046
• Sterimol/B2: 4.39173
• Sterimol/B3: 4.5599
• Sterimol/B4: 7.78145
• Sterimol/L: 19.0739

Surface and Volume Properties

• Accessible surface: 733.907
• Positive charged surface: 512.417
• Negative charged surface: 221.49
• Volume: 450.875
• Hydrophobic surface: 487.706
• Hydrophilic surface: 246.201

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1