PUBCHEM-ZINC05736115

MMsINC code: MMs03366010

• Type: Neutral
• Formula: C₂₀H₂₈O₆
• SMILES: OC12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)CO)C2(C)C
• InChI: InChI=1/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13+,14-,16-,18-,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=171.288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.438 g/mol
• logS: -1.02279
• SlogP: -0.0699
• Reactive groups: 1

Topological Properties

• Globularity: 0.230674
• Sterimol/B1: 2.31663
• Sterimol/B2: 2.47939
• Sterimol/B3: 5.54084
• Sterimol/B4: 9.38927
• Sterimol/L: 13.521

Surface and Volume Properties

• Accessible surface: 556.697
• Positive charged surface: 379.856
• Negative charged surface: 176.842
• Volume: 341
• Hydrophobic surface: 322.188
• Hydrophilic surface: 234.509

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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