MICROSOURCE-ZINC03977909

MMsINC code: MMs02188515

• Type: Neutral
• Formula: C₂₄H₃₁FO₆
• SMILES: FC12C(C3CC4OC(OC4(C(=O)CO)C3(CC1O)C)(C)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16+,17+,19-,21+,22+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=210.153 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.504 g/mol
• logS: -4.12263
• SlogP: 2.8387
• Reactive groups: 1

Topological Properties

• Globularity: 0.188246
• Sterimol/B1: 2.33874
• Sterimol/B2: 3.15341
• Sterimol/B3: 5.23545
• Sterimol/B4: 8.1212
• Sterimol/L: 15.8483

Surface and Volume Properties

• Accessible surface: 596.523
• Positive charged surface: 378.89
• Negative charged surface: 217.633
• Volume: 395
• Hydrophobic surface: 362.182
• Hydrophilic surface: 234.341

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1