NCID-ZINC04900136

MMsINC code: MMs02414739

• Type: Neutral
• Formula: C₃₂H₃₇FN₂O₅
• SMILES: FC12C(C3CC(C)C(O)(C(=O)COC(=O)C)C3(CC1O)C)C=C(C1=Cc3n(ncc3CC12C)-c1ccccc1)C
• InChI: InChI=1/C32H37FN2O5/c1-18-11-25-24-12-19(2)32(39,28(38)17-40-20(3)36)30(24,5)15-27(37)31(25,33)29(4)14-21-16-34-35(26(21)13-23(18)29)22-9-7-6-8-10-22/h6-11,13,16,19,24-25,27,37,39H,12,14-15,17H2,1-5H3/t19-,24+,25+,27+,29+,30+,31+,32+/m1/s1

Potential Energy
Epot(MMFF94)=259.17 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.655 g/mol
• logS: -5.18902
• SlogP: 4.81257
• Reactive groups: 1

Topological Properties

• Globularity: 0.050584
• Sterimol/B1: 2.49959
• Sterimol/B2: 2.55614
• Sterimol/B3: 5.11983
• Sterimol/B4: 9.33856
• Sterimol/L: 22.7322

Surface and Volume Properties

• Accessible surface: 789.848
• Positive charged surface: 488.028
• Negative charged surface: 301.82
• Volume: 511.875
• Hydrophobic surface: 599.55
• Hydrophilic surface: 190.298

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: 1
• Oprea's lead like rule: 0