FDA-ZINC03830303

MMsINC code: MMs01726095

• Type: Neutral
• Formula: C₂₉H₃₉FO₇
• SMILES: FC12C(C3CC(C)C(OC(=O)CCC)(C(=O)COC(=O)CC)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3/t17-,20+,21-,22-,26-,27-,28+,29-/m0/s1

Potential Energy
Epot(MMFF94)=241.443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.622 g/mol
• logS: -5.33403
• SlogP: 4.6275
• Reactive groups: 1

Topological Properties

• Globularity: 0.165989
• Sterimol/B1: 2.2069
• Sterimol/B2: 3.6436
• Sterimol/B3: 7.06062
• Sterimol/B4: 10.6198
• Sterimol/L: 19.3683

Surface and Volume Properties

• Accessible surface: 769.432
• Positive charged surface: 521.87
• Negative charged surface: 247.562
• Volume: 484.5
• Hydrophobic surface: 538.334
• Hydrophilic surface: 231.098

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: 0