PUBCHEM-ZINC04096057

MMsINC code: MMs03089700

• Type: Neutral
• Formula: C₂₁H₃₈O₆
• SMILES: O1C(CC)C(C)C(O)C(C)C(=O)C(CC(C)C(O)C(C)C(O)C(C)C1=O)C
• InChI: InChI=1/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=161.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.529 g/mol
• logS: -2.06372
• SlogP: 2.1803
• Reactive groups: 0

Topological Properties

• Globularity: 0.24379
• Sterimol/B1: 2.53719
• Sterimol/B2: 5.29263
• Sterimol/B3: 5.58499
• Sterimol/B4: 5.95075
• Sterimol/L: 13.3235

Surface and Volume Properties

• Accessible surface: 565.552
• Positive charged surface: 398.889
• Negative charged surface: 166.663
• Volume: 387.875
• Hydrophobic surface: 357.338
• Hydrophilic surface: 208.214

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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