PUBCHEM-ZINC04655236

MMsINC code: MMs03147587

• 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)=122.321 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: 0.207385
• Sterimol/B1: 2.71948
• Sterimol/B2: 3.10819
• Sterimol/B3: 5.22522
• Sterimol/B4: 5.61753
• Sterimol/L: 14.2043

Surface and Volume Properties

• Accessible surface: 492.56
• Positive charged surface: 301.994
• Negative charged surface: 190.566
• Volume: 316.75
• Hydrophobic surface: 325.482
• Hydrophilic surface: 167.078

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