FDA-ZINC03830294

MMsINC code: MMs01726085

• Type: Neutral
• Formula: C₂₈H₃₇FO₇
• SMILES: FC12C(C3CC(C)C(OC(=O)C(C)C)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C28H37FO7/c1-15(2)24(34)36-28(23(33)14-35-17(4)30)16(3)11-21-20-8-7-18-12-19(31)9-10-25(18,5)27(20,29)22(32)13-26(21,28)6/h9-10,12,15-16,20-22,32H,7-8,11,13-14H2,1-6H3/t16-,20-,21+,22+,25-,26-,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=241.009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.595 g/mol
• logS: -4.81881
• SlogP: 4.0933
• Reactive groups: 1

Topological Properties

• Globularity: 0.236472
• Sterimol/B1: 2.37992
• Sterimol/B2: 3.24317
• Sterimol/B3: 7.38184
• Sterimol/B4: 9.13246
• Sterimol/L: 15.066

Surface and Volume Properties

• Accessible surface: 691.267
• Positive charged surface: 449.219
• Negative charged surface: 242.048
• Volume: 465.125
• Hydrophobic surface: 483.331
• Hydrophilic surface: 207.936

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