PUBCHEM-ZINC06761248

MMsINC code: MMs03854553

• Type: Neutral
• Formula: C₁₆H₂₂O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(O)=O)C(CC=O)C1C=C
• InChI: InChI=1/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10+,11-,12-,13-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=113.037 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.342 g/mol
• logS: 0.33923
• SlogP: -1.8649
• Reactive groups: 1

Topological Properties

• Globularity: 0.141289
• Sterimol/B1: 2.38959
• Sterimol/B2: 4.32505
• Sterimol/B3: 4.78906
• Sterimol/B4: 8.29653
• Sterimol/L: 14.2387

Surface and Volume Properties

• Accessible surface: 586.397
• Positive charged surface: 398.796
• Negative charged surface: 187.601
• Volume: 320.125
• Hydrophobic surface: 251.191
• Hydrophilic surface: 335.206

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1