FDA-ZINC03831273

MMsINC code: MMs01727195

• Type: Neutral
• Formula: C₂₄H₃₁FO₆
• SMILES: FC1C2=CC(=O)C=CC2(C2C(C3CC(C)C(O)(C(=O)COC(=O)C)C3(CC2O)C)C1)C
• InChI: InChI=1/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15-,16+,18-,19+,21-,22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=182.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.504 g/mol
• logS: -3.99161
• SlogP: 2.7423
• Reactive groups: 1

Topological Properties

• Globularity: 0.220049
• Sterimol/B1: 2.1657
• Sterimol/B2: 3.24098
• Sterimol/B3: 6.36328
• Sterimol/B4: 7.70014
• Sterimol/L: 15.8618

Surface and Volume Properties

• Accessible surface: 618.398
• Positive charged surface: 390.014
• Negative charged surface: 228.384
• Volume: 397.75
• Hydrophobic surface: 381.271
• Hydrophilic surface: 237.127

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1