PUBCHEM-ZINC03872587

MMsINC code: MMs03081351

• Type: Neutral
• Formula: C₂₀H₂₉FO₃
• SMILES: FC12C(C3CCC(O)(C)C3(CC1O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C20H29FO3/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/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,18-,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=162.044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.447 g/mol
• logS: -2.75363
• SlogP: 3.7521
• Reactive groups: 1

Topological Properties

• Globularity: 0.207839
• Sterimol/B1: 2.19209
• Sterimol/B2: 4.31599
• Sterimol/B3: 5.23246
• Sterimol/B4: 6.06681
• Sterimol/L: 13.3627

Surface and Volume Properties

• Accessible surface: 505.607
• Positive charged surface: 347.623
• Negative charged surface: 157.984
• Volume: 321.125
• Hydrophobic surface: 341.229
• Hydrophilic surface: 164.378

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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