TIMTEC-ZINC05223037

MMsINC code: MMs03947876

• Type: Neutral
• Formula: C₂₄H₃₀F₂O₆
• SMILES: FC12C(C3CC4OC(OC4(C(=O)CO)C3(CC1O)C)(C)C)CC(F)C1=CC(=O)C=CC12C
• InChI: InChI=1/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17+,19-,21-,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=298.882 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.494 g/mol
• logS: -4.25095
• SlogP: 3.2066
• Reactive groups: 1

Topological Properties

• Globularity: 0.157626
• Sterimol/B1: 3.87404
• Sterimol/B2: 3.99966
• Sterimol/B3: 4.37154
• Sterimol/B4: 5.37783
• Sterimol/L: 16.6346

Surface and Volume Properties

• Accessible surface: 606.385
• Positive charged surface: 360.971
• Negative charged surface: 245.414
• Volume: 393.5
• Hydrophobic surface: 327.431
• Hydrophilic surface: 278.954

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0