PUBCHEM-ZINC05820784

MMsINC code: MMs03399770

• Type: Neutral
• Formula: C₂₀H₃₁FO₄
• SMILES: FC(\C=C\C1C(C\C=C\CCCC(O)=O)C(=O)CC1O)CCCCC
• InChI: InChI=1/C20H31FO4/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16+,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=30.6768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.462 g/mol
• logS: -3.45676
• SlogP: 4.6482
• Reactive groups: 0

Topological Properties

• Globularity: 0.0389078
• Sterimol/B1: 3.35437
• Sterimol/B2: 3.42758
• Sterimol/B3: 4.35041
• Sterimol/B4: 8.45078
• Sterimol/L: 20.5301

Surface and Volume Properties

• Accessible surface: 707.633
• Positive charged surface: 502.112
• Negative charged surface: 205.521
• Volume: 363.25
• Hydrophobic surface: 451.299
• Hydrophilic surface: 256.334

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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