PUBCHEM-ZINC04212867

MMsINC code: MMs03101622

• Type: Neutral
• Formula: C₂₉H₃₃FO₈
• SMILES: FC12C(C3CC(C)C(OC(=O)c4occc4)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1

Potential Energy
Epot(MMFF94)=242.496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.573 g/mol
• logS: -5.92738
• SlogP: 4.3441
• Reactive groups: 1

Topological Properties

• Globularity: 0.191206
• Sterimol/B1: 2.35941
• Sterimol/B2: 4.70757
• Sterimol/B3: 7.38652
• Sterimol/B4: 8.36937
• Sterimol/L: 18.8064

Surface and Volume Properties

• Accessible surface: 738.026
• Positive charged surface: 425.294
• Negative charged surface: 312.732
• Volume: 472.875
• Hydrophobic surface: 530.23
• Hydrophilic surface: 207.796

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