FDA-ZINC03830305

MMsINC code: MMs01726097

• Type: Neutral
• Formula: C₂₈H₃₇FO₇
• SMILES: FC12C(C3CC(C)C(OC(=O)CC)(C(=O)COC(=O)CC)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20+,21+,25+,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=234.91 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.595 g/mol
• logS: -4.81881
• SlogP: 4.2374
• Reactive groups: 1

Topological Properties

• Globularity: 0.132934
• Sterimol/B1: 2.4028
• Sterimol/B2: 4.2188
• Sterimol/B3: 4.679
• Sterimol/B4: 9.54158
• Sterimol/L: 18.2547

Surface and Volume Properties

• Accessible surface: 731.938
• Positive charged surface: 487.249
• Negative charged surface: 244.689
• Volume: 466.25
• Hydrophobic surface: 500.435
• Hydrophilic surface: 231.503

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1