FDA-ZINC08101070

MMsINC code: MMs01727570

• Type: Neutral
• Formula: C₃₈H₅₉FO₆
• SMILES: FC12C(C3CC(C)C(O)(C(=O)COC(=O)CCCCCCCCCCCCCCC)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31-,32-,35-,36-,37+,38+/m0/s1

Potential Energy
Epot(MMFF94)=217.686 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.882 g/mol
• logS: -10.6968
• SlogP: 8.3478
• Reactive groups: 1

Topological Properties

• Globularity: 0.0151988
• Sterimol/B1: 4.21021
• Sterimol/B2: 4.76962
• Sterimol/B3: 5.62595
• Sterimol/B4: 7.46385
• Sterimol/L: 34.172

Surface and Volume Properties

• Accessible surface: 1059.55
• Positive charged surface: 783.494
• Negative charged surface: 276.055
• Volume: 645.5
• Hydrophobic surface: 824.402
• Hydrophilic surface: 235.148

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0