PUBCHEM-ZINC05166878

MMsINC code: MMs03219229

• Type: Neutral
• Formula: C₂₂H₂₆FNO₄
• SMILES: FC1C2Oc3c4C25CCN(C(Cc4ccc3OC(=O)C)C5(O)CC1)CC1CC1
• InChI: InChI=1/C22H26FNO4/c1-12(25)27-16-5-4-14-10-17-22(26)7-6-15(23)20-21(22,18(14)19(16)28-20)8-9-24(17)11-13-2-3-13/h4-5,13,15,17,20,26H,2-3,6-11H2,1H3/t15-,17-,20+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=148.417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.451 g/mol
• logS: -3.45638
• SlogP: 2.93397
• Reactive groups: 0

Topological Properties

• Globularity: 0.17042
• Sterimol/B1: 2.24317
• Sterimol/B2: 3.2087
• Sterimol/B3: 5.38102
• Sterimol/B4: 8.44267
• Sterimol/L: 15.9005

Surface and Volume Properties

• Accessible surface: 603.956
• Positive charged surface: 397.971
• Negative charged surface: 205.985
• Volume: 355.375
• Hydrophobic surface: 441.635
• Hydrophilic surface: 162.321

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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