FDA-ZINC03830300

MMsINC code: MMs01726092

• Type: Neutral
• Formula: C₂₉H₃₃FO₆
• SMILES: FC12C(C3CC(C)C(OC(=O)c4ccccc4)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23+,26-,27-,28+,29+/m0/s1

Potential Energy
Epot(MMFF94)=298.657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.575 g/mol
• logS: -5.55774
• SlogP: 4.1803
• Reactive groups: 1

Topological Properties

• Globularity: 0.220054
• Sterimol/B1: 2.52689
• Sterimol/B2: 4.71458
• Sterimol/B3: 5.80369
• Sterimol/B4: 8.04554
• Sterimol/L: 17.0943

Surface and Volume Properties

• Accessible surface: 663.732
• Positive charged surface: 403.496
• Negative charged surface: 260.236
• Volume: 453.875
• Hydrophobic surface: 461.08
• Hydrophilic surface: 202.652

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