FDA-ZINC03830856

MMsINC code: MMs01726771

• Type: Neutral
• Formula: C₂₃H₃₁FO₆
• SMILES: FC12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17+,18-,20-,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=187.26 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.493 g/mol
• logS: -3.1733
• SlogP: 2.8644
• Reactive groups: 1

Topological Properties

• Globularity: 0.147483
• Sterimol/B1: 2.62397
• Sterimol/B2: 3.50748
• Sterimol/B3: 5.29678
• Sterimol/B4: 7.39141
• Sterimol/L: 16.2884

Surface and Volume Properties

• Accessible surface: 617.761
• Positive charged surface: 403.651
• Negative charged surface: 214.109
• Volume: 384.875
• Hydrophobic surface: 411.047
• Hydrophilic surface: 206.714

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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