PUBCHEM-ZINC05820791

MMsINC code: MMs03399781

• Type: Neutral
• Formula: C₂₀H₃₃FO₄
• SMILES: FC1CC(O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C20H33FO4/c1-2-3-6-9-15(22)12-13-16-17(19(23)14-18(16)21)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16+,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=38.7019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 356.478 g/mol
• logS: -3.56257
• SlogP: 4.44
• Reactive groups: 0

Topological Properties

• Globularity: 0.0468322
• Sterimol/B1: 3.33211
• Sterimol/B2: 4.01479
• Sterimol/B3: 4.77446
• Sterimol/B4: 8.26893
• Sterimol/L: 20.4005

Surface and Volume Properties

• Accessible surface: 710.744
• Positive charged surface: 515.343
• Negative charged surface: 195.402
• Volume: 366.875
• Hydrophobic surface: 457.939
• Hydrophilic surface: 252.805

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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