PUBCHEM-ZINC04340324

MMsINC code: MMs03114963

• Type: Neutral
• Formula: C₂₇H₃₆F₂O₆
• SMILES: FC12C(C3CC(C)C(O)(C(=O)COC(=O)C(C)(C)C)C3(CC1O)C)CC(F)C1=CC(=O)C=CC12C
• InChI: InChI=1/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=181.469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.575 g/mol
• logS: -4.53083
• SlogP: 4.2805
• Reactive groups: 1

Topological Properties

• Globularity: 0.163123
• Sterimol/B1: 2.18901
• Sterimol/B2: 2.44463
• Sterimol/B3: 5.95617
• Sterimol/B4: 11.0137
• Sterimol/L: 15.851

Surface and Volume Properties

• Accessible surface: 682.998
• Positive charged surface: 424.777
• Negative charged surface: 258.221
• Volume: 453.5
• Hydrophobic surface: 429.136
• Hydrophilic surface: 253.862

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1