PUBCHEM-ZINC05735965

MMsINC code: MMs03365863

• Type: Neutral
• Formula: C₂₂H₃₁FO₅
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CC(C)C(O)(C(=O)CO)C3(CC2O)C)C1)C
• InChI: InChI=1/C22H31FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h7,11,13-14,16-17,19,24,26,28H,4-6,8-10H2,1-3H3/t11-,13-,14+,16+,17-,19+,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=196.403 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.483 g/mol
• logS: -2.95141
• SlogP: 2.3955
• Reactive groups: 1

Topological Properties

• Globularity: 0.130399
• Sterimol/B1: 2.6339
• Sterimol/B2: 2.72553
• Sterimol/B3: 4.93432
• Sterimol/B4: 5.88099
• Sterimol/L: 16.3224

Surface and Volume Properties

• Accessible surface: 567.089
• Positive charged surface: 378.425
• Negative charged surface: 188.664
• Volume: 362.5
• Hydrophobic surface: 333.04
• Hydrophilic surface: 234.049

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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