PUBCHEM-ZINC06031838

MMsINC code: MMs03504467

• Type: Neutral
• Formula: C₂₁H₃₀O₆
• SMILES: O(C)C12C(C=C(C)C1=O)C1(O)C(C3C(O)(C(O)C1C)C3(C)C)C=C(C2)CO
• InChI: InChI=1/C21H30O6/c1-10-6-14-19(27-5,16(10)23)8-12(9-22)7-13-15-18(3,4)21(15,26)17(24)11(2)20(13,14)25/h6-7,11,13-15,17,22,24-26H,8-9H2,1-5H3/t11-,13+,14-,15-,17-,19-,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=169.274 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.465 g/mol
• logS: -1.36797
• SlogP: 0.5842
• Reactive groups: 1

Topological Properties

• Globularity: 0.322096
• Sterimol/B1: 2.34452
• Sterimol/B2: 3.48577
• Sterimol/B3: 5.79062
• Sterimol/B4: 9.36703
• Sterimol/L: 13.4245

Surface and Volume Properties

• Accessible surface: 570.327
• Positive charged surface: 415.334
• Negative charged surface: 154.993
• Volume: 356.75
• Hydrophobic surface: 366.935
• Hydrophilic surface: 203.392

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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