NCID-ZINC05663868

MMsINC code: MMs02484698

• 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)=117.814 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: 0.118319
• Sterimol/B1: 2.57924
• Sterimol/B2: 3.04063
• Sterimol/B3: 4.45282
• Sterimol/B4: 8.04893
• Sterimol/L: 14.7885

Surface and Volume Properties

• Accessible surface: 603.601
• Positive charged surface: 457.836
• Negative charged surface: 145.764
• Volume: 337.75
• Hydrophobic surface: 290.007
• Hydrophilic surface: 313.594

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