PUBCHEM-ZINC03871320

MMsINC code: MMs03080379

• Type: Neutral
• Formula: C₂₂H₃₄O₆
• SMILES: O1C2(C(C3(C(C(O)C2OC(=O)C)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C)C
• InChI: InChI=1/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17+,18-,20-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=164.016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.508 g/mol
• logS: -3.30073
• SlogP: 2.405
• Reactive groups: 0

Topological Properties

• Globularity: 0.394114
• Sterimol/B1: 2.3025
• Sterimol/B2: 4.24167
• Sterimol/B3: 5.60719
• Sterimol/B4: 9.81056
• Sterimol/L: 12.0346

Surface and Volume Properties

• Accessible surface: 574.936
• Positive charged surface: 376.825
• Negative charged surface: 198.112
• Volume: 382
• Hydrophobic surface: 366.75
• Hydrophilic surface: 208.186

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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