FDA-ZINC03830312

MMsINC code: MMs01726104

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

Potential Energy
Epot(MMFF94)=229.441 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: 0.14292
• Sterimol/B1: 2.25517
• Sterimol/B2: 3.19684
• Sterimol/B3: 5.91604
• Sterimol/B4: 9.29033
• Sterimol/L: 18.0584

Surface and Volume Properties

• Accessible surface: 694.242
• Positive charged surface: 475.31
• Negative charged surface: 218.933
• Volume: 447.625
• Hydrophobic surface: 462.266
• Hydrophilic surface: 231.976

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