FDA-ZINC03830306

MMsINC code: MMs01726098

• 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)=246.511 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: 0.137321
• Sterimol/B1: 2.81196
• Sterimol/B2: 4.99538
• Sterimol/B3: 5.91504
• Sterimol/B4: 6.06167
• Sterimol/L: 20.3373

Surface and Volume Properties

• Accessible surface: 733.856
• Positive charged surface: 485.239
• Negative charged surface: 248.617
• Volume: 469
• Hydrophobic surface: 499.369
• Hydrophilic surface: 234.487

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