PUBCHEM-ZINC03935043

MMsINC code: MMs03084827

• Type: Neutral
• Formula: C₂₆H₃₅FO₆
• SMILES: FC12C(C3CC(C)C(OC(=O)CC)(C(=O)COC)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3/t15-,18-,19-,20-,23-,24-,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=229.046 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.558 g/mol
• logS: -4.34415
• SlogP: 3.9306
• Reactive groups: 1

Topological Properties

• Globularity: 0.178604
• Sterimol/B1: 2.46231
• Sterimol/B2: 2.46436
• Sterimol/B3: 6.83876
• Sterimol/B4: 7.24769
• Sterimol/L: 16.9752

Surface and Volume Properties

• Accessible surface: 666.674
• Positive charged surface: 462.486
• Negative charged surface: 204.188
• Volume: 431
• Hydrophobic surface: 487.887
• Hydrophilic surface: 178.787

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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