PUBCHEM-ZINC06416903

MMsINC code: MMs03717949

• Type: Neutral
• Formula: C₂₂H₃₁FO₄
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CC(C)C(O)(C(=O)CO)C3(CC2)C)C1)C
• InChI: InChI=1/C22H31FO4/c1-12-8-16-14-10-18(23)17-9-13(25)4-6-20(17,2)15(14)5-7-21(16,3)22(12,27)19(26)11-24/h9,12,14-16,18,24,27H,4-8,10-11H2,1-3H3/t12-,14+,15+,16-,18-,20+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=160.724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.484 g/mol
• logS: -3.98262
• SlogP: 3.4247
• Reactive groups: 1

Topological Properties

• Globularity: 0.189213
• Sterimol/B1: 2.41202
• Sterimol/B2: 3.83318
• Sterimol/B3: 5.08086
• Sterimol/B4: 6.81021
• Sterimol/L: 14.5659

Surface and Volume Properties

• Accessible surface: 559.819
• Positive charged surface: 362.834
• Negative charged surface: 196.985
• Volume: 358.375
• Hydrophobic surface: 344.68
• Hydrophilic surface: 215.139

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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