PUBCHEM-ZINC03872547

MMsINC code: MMs03081329

• Type: Neutral
• Formula: C₂₇H₃₈F₆O₃
• SMILES: FC(F)(F)C(O)(CCCC(C)C1CCC2\C(\CCCC12C)=C\C=C/1\CC(O)CC(O)C\1=C)C(F)(F)F
• InChI: InChI=1/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=203.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.586 g/mol
• logS: -9.41281
• SlogP: 7.6293
• Reactive groups: 0

Topological Properties

• Globularity: 0.13083
• Sterimol/B1: 2.86011
• Sterimol/B2: 3.87942
• Sterimol/B3: 6.41755
• Sterimol/B4: 8.39761
• Sterimol/L: 18.9512

Surface and Volume Properties

• Accessible surface: 740.312
• Positive charged surface: 415.584
• Negative charged surface: 324.728
• Volume: 464
• Hydrophobic surface: 398.173
• Hydrophilic surface: 342.139

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0