PUBCHEM-ZINC04655234

MMsINC code: MMs03147585

• Type: Neutral
• Formula: C₂₀H₂₇FO₃
• SMILES: FC12C(C3CCC(O)(C)C3(CC1=O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C20H27FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15+,17+,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=138.897 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.431 g/mol
• logS: -2.96767
• SlogP: 3.9603
• Reactive groups: 1

Topological Properties

• Globularity: 0.15997
• Sterimol/B1: 2.0363
• Sterimol/B2: 3.79539
• Sterimol/B3: 5.27811
• Sterimol/B4: 5.80213
• Sterimol/L: 14.0241

Surface and Volume Properties

• Accessible surface: 499.391
• Positive charged surface: 326.376
• Negative charged surface: 173.016
• Volume: 317.375
• Hydrophobic surface: 344.405
• Hydrophilic surface: 154.986

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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