PUBCHEM-ZINC05566304

MMsINC code: MMs03308596

• Type: Neutral
• Formula: C₂₀H₂₈O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(\C=C\CCCO)C(O)C#CC#C\C=C\C
• InChI: InChI=1/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14-,15+,16-,17+,18+,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=110.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.436 g/mol
• logS: -2.58967
• SlogP: -1.55598
• Reactive groups: 0

Topological Properties

• Globularity: 0.08306
• Sterimol/B1: 4.02825
• Sterimol/B2: 4.32231
• Sterimol/B3: 5.21185
• Sterimol/B4: 6.2607
• Sterimol/L: 20.1502

Surface and Volume Properties

• Accessible surface: 727.352
• Positive charged surface: 491.3
• Negative charged surface: 189.441
• Volume: 380.375
• Hydrophobic surface: 443.684
• Hydrophilic surface: 283.668

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0