NCID-ZINC04933801

MMsINC code: MMs02416766

• Type: Neutral
• Formula: C₂₀H₂₉FO₂
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CCC(O)(C)C3(CC2)C)C1)C
• InChI: InChI=1/C20H29FO2/c1-18-7-4-12(22)10-16(18)17(21)11-13-14(18)5-8-19(2)15(13)6-9-20(19,3)23/h10,13-15,17,23H,4-9,11H2,1-3H3/t13-,14+,15-,17-,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=122.132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.448 g/mol
• logS: -3.97925
• SlogP: 4.6372
• Reactive groups: 1

Topological Properties

• Globularity: 0.168147
• Sterimol/B1: 2.06806
• Sterimol/B2: 3.43102
• Sterimol/B3: 5.21906
• Sterimol/B4: 5.89412
• Sterimol/L: 13.9874

Surface and Volume Properties

• Accessible surface: 501.803
• Positive charged surface: 330.555
• Negative charged surface: 171.248
• Volume: 317.625
• Hydrophobic surface: 345.39
• Hydrophilic surface: 156.413

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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