MICROSOURCE-ZINC03977989

MMsINC code: MMs02188611

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=157.553 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: 0.100737
• Sterimol/B1: 3.41121
• Sterimol/B2: 3.51945
• Sterimol/B3: 4.36334
• Sterimol/B4: 6.19336
• Sterimol/L: 18.2898

Surface and Volume Properties

• Accessible surface: 606.566
• Positive charged surface: 380.344
• Negative charged surface: 226.222
• Volume: 385
• Hydrophobic surface: 388.405
• Hydrophilic surface: 218.161

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