FDA-ZINC03830308

MMsINC code: MMs01726100

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=237.36 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: 0.165201
• Sterimol/B1: 2.10378
• Sterimol/B2: 4.57471
• Sterimol/B3: 4.94065
• Sterimol/B4: 9.35023
• Sterimol/L: 19.0601

Surface and Volume Properties

• Accessible surface: 735.427
• Positive charged surface: 496.026
• Negative charged surface: 239.401
• Volume: 466.125
• Hydrophobic surface: 505.92
• Hydrophilic surface: 229.507

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