PUBCHEM-ZINC03872221

MMsINC code: MMs03081074

• Type: Neutral
• Formula: C₂₀H₃₂O₆
• SMILES: O1C2(C)C(O)(C3(C(C(O)C2O)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14+,15-,17+,18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=205.716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.47 g/mol
• logS: -2.72364
• SlogP: 0.9491
• Reactive groups: 0

Topological Properties

• Globularity: 0.301674
• Sterimol/B1: 3.6289
• Sterimol/B2: 3.89525
• Sterimol/B3: 5.18045
• Sterimol/B4: 6.2513
• Sterimol/L: 12.9422

Surface and Volume Properties

• Accessible surface: 520.51
• Positive charged surface: 361.232
• Negative charged surface: 159.277
• Volume: 347.5
• Hydrophobic surface: 302.743
• Hydrophilic surface: 217.767

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