PUBCHEM-ZINC06070298

MMsINC code: MMs03523178

• Type: Neutral
• Formula: C₂₀H₂₈O₈
• SMILES: O1C(CO)C(O)C(O)C(O)C1OCCc1c(c2c(cc1C)C(O)C(C)C2=O)C
• InChI: InChI=1/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13-,15-,17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=119.244 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.436 g/mol
• logS: -2.1809
• SlogP: -0.37629
• Reactive groups: 0

Topological Properties

• Globularity: 0.074461
• Sterimol/B1: 2.11813
• Sterimol/B2: 3.66979
• Sterimol/B3: 6.06951
• Sterimol/B4: 6.46193
• Sterimol/L: 18.3726

Surface and Volume Properties

• Accessible surface: 661.049
• Positive charged surface: 459.507
• Negative charged surface: 201.542
• Volume: 366.75
• Hydrophobic surface: 385.23
• Hydrophilic surface: 275.819

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1