PUBCHEM-ZINC04098341

MMsINC code: MMs03090952

• Type: Neutral
• Formula: C₁₇H₂₆O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(OC)=O)C2(O)C1C(O)(CC2)C
• InChI: InChI=1/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=144.252 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.384 g/mol
• logS: -0.38683
• SlogP: -2.8918
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885674
• Sterimol/B1: 2.79012
• Sterimol/B2: 3.0886
• Sterimol/B3: 4.81968
• Sterimol/B4: 7.90788
• Sterimol/L: 15.0038

Surface and Volume Properties

• Accessible surface: 604.591
• Positive charged surface: 450.353
• Negative charged surface: 154.238
• Volume: 344
• Hydrophobic surface: 325.751
• Hydrophilic surface: 278.84

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0