PUBCHEM-ZINC06030718

MMsINC code: MMs03503228

• Type: Neutral
• Formula: C₂₀H₂₉FO₂
• SMILES: FCC1(O)CCC2C3C(C4C(CC3C)=CC(=O)CC4)CCC12C
• InChI: InChI=1/C20H29FO2/c1-12-9-13-10-14(22)3-4-15(13)16-5-7-19(2)17(18(12)16)6-8-20(19,23)11-21/h10,12,15-18,23H,3-9,11H2,1-2H3/t12-,15+,16-,17+,18-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=115.94 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.448 g/mol
• logS: -4.78776
• SlogP: 4.0748
• Reactive groups: 1

Topological Properties

• Globularity: 0.151394
• Sterimol/B1: 2.34598
• Sterimol/B2: 2.42572
• Sterimol/B3: 5.11784
• Sterimol/B4: 6.33681
• Sterimol/L: 14.286

Surface and Volume Properties

• Accessible surface: 504.07
• Positive charged surface: 344.388
• Negative charged surface: 159.682
• Volume: 317
• Hydrophobic surface: 363.499
• Hydrophilic surface: 140.571

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