PUBCHEM-ZINC04098339

MMsINC code: MMs03090950

• Type: Neutral
• Formula: C₁₇H₂₄O₁₁
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(O)(C=C2)CO)C(OC)=O
• InChI: InChI=1/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=114.978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.368 g/mol
• logS: 0.08162
• SlogP: -3.2583
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842124
• Sterimol/B1: 2.44125
• Sterimol/B2: 3.57789
• Sterimol/B3: 3.86033
• Sterimol/B4: 8.26251
• Sterimol/L: 15.5607

Surface and Volume Properties

• Accessible surface: 621.953
• Positive charged surface: 463.86
• Negative charged surface: 158.093
• Volume: 338.5
• Hydrophobic surface: 301.908
• Hydrophilic surface: 320.045

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