NCID-ZINC04214003

MMsINC code: MMs02383118

• Type: Neutral
• Formula: C₂₂H₃₁FO₄
• SMILES: FCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)CC4)C(C3)C)C)C(O)CC12C
• InChI: InChI=1/C22H31FO4/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,25,27H,4-8,10-11H2,1-3H3/t12-,14+,15+,17+,19-,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=208.484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.484 g/mol
• logS: -3.97622
• SlogP: 3.0048
• Reactive groups: 1

Topological Properties

• Globularity: 0.171035
• Sterimol/B1: 2.2061
• Sterimol/B2: 2.5605
• Sterimol/B3: 5.09492
• Sterimol/B4: 6.7153
• Sterimol/L: 15.2396

Surface and Volume Properties

• Accessible surface: 547.166
• Positive charged surface: 355.627
• Negative charged surface: 191.539
• Volume: 352
• Hydrophobic surface: 336.28
• Hydrophilic surface: 210.886

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