PUBCHEM-ZINC03872220

MMsINC code: MMs03081073

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=229.043 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: 0.233991
• Sterimol/B1: 2.82486
• Sterimol/B2: 4.67195
• Sterimol/B3: 5.00307
• Sterimol/B4: 5.33028
• Sterimol/L: 13.182

Surface and Volume Properties

• Accessible surface: 523.789
• Positive charged surface: 363.337
• Negative charged surface: 160.452
• Volume: 348.25
• Hydrophobic surface: 308.848
• Hydrophilic surface: 214.941

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