PUBCHEM-ZINC06186332

MMsINC code: MMs03587427

• Type: Neutral
• Formula: C₂₃H₃₁FO₆
• SMILES: FC1C2=CC(=O)CCC2(C2C(C3CCC(O)(C(=O)COC(=O)C)C3(CC2O)C)C1)C
• InChI: InChI=1/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17+,18+,20+,21-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=154.827 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.493 g/mol
• logS: -3.36771
• SlogP: 2.7203
• Reactive groups: 1

Topological Properties

• Globularity: 0.106523
• Sterimol/B1: 3.38608
• Sterimol/B2: 3.43958
• Sterimol/B3: 4.6031
• Sterimol/B4: 6.6492
• Sterimol/L: 17.8285

Surface and Volume Properties

• Accessible surface: 614.177
• Positive charged surface: 389.351
• Negative charged surface: 224.826
• Volume: 384.875
• Hydrophobic surface: 392.345
• Hydrophilic surface: 221.832

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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