FDA-ZINC03830674

MMsINC code: MMs01726601

• Type: Neutral
• Formula: C₂₇H₃₇FO₆
• SMILES: FC12C(C3CC(C)C(O)(C(=O)COC(=O)CCCC)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C27H37FO6/c1-5-6-7-23(32)34-15-22(31)27(33)16(2)12-20-19-9-8-17-13-18(29)10-11-24(17,3)26(19,28)21(30)14-25(20,27)4/h10-11,13,16,19-21,30,33H,5-9,12,14-15H2,1-4H3/t16-,19+,20-,21-,24-,25-,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=217.743 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.585 g/mol
• logS: -5.02941
• SlogP: 4.0567
• Reactive groups: 1

Topological Properties

• Globularity: 0.0712387
• Sterimol/B1: 3.99301
• Sterimol/B2: 4.6194
• Sterimol/B3: 4.68186
• Sterimol/B4: 7.6778
• Sterimol/L: 21.1743

Surface and Volume Properties

• Accessible surface: 728.357
• Positive charged surface: 496.526
• Negative charged surface: 231.831
• Volume: 450.75
• Hydrophobic surface: 498.517
• Hydrophilic surface: 229.84

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: 0
• Oprea's lead like rule: 1