PUBCHEM-ZINC04097943

MMsINC code: MMs03090707

• Type: Neutral
• Formula: C₂₀H₂₈O₆
• SMILES: OC1(CC(C)C2(O)C3C=C(C)C(=O)C3(O)CC(=CC2C1O)CO)C(C)=C
• InChI: InChI=1/C20H28O6/c1-10(2)18(24)7-12(4)20(26)14(17(18)23)6-13(9-21)8-19(25)15(20)5-11(3)16(19)22/h5-6,12,14-15,17,21,23-26H,1,7-9H2,2-4H3/t12-,14+,15-,17-,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=162.855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.438 g/mol
• logS: -0.90726
• SlogP: 0.2403
• Reactive groups: 1

Topological Properties

• Globularity: 0.297922
• Sterimol/B1: 2.37542
• Sterimol/B2: 3.14015
• Sterimol/B3: 5.26121
• Sterimol/B4: 9.44769
• Sterimol/L: 13.1405

Surface and Volume Properties

• Accessible surface: 550.021
• Positive charged surface: 375.522
• Negative charged surface: 174.498
• Volume: 341.25
• Hydrophobic surface: 304.865
• Hydrophilic surface: 245.156

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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