NCID-ZINC05618857

MMsINC code: MMs02481164

• Type: Neutral
• Formula: C₁₆H₂₄O₈
• SMILES: O1C(C)C(O)C(O)C(O)C1OC1OC=C(C=O)C2(O)C1C(CC2)C
• InChI: InChI=1/C16H24O8/c1-7-3-4-16(21)9(5-17)6-22-14(10(7)16)24-15-13(20)12(19)11(18)8(2)23-15/h5-8,10-15,18-21H,3-4H2,1-2H3/t7-,8-,10-,11+,12+,13-,14-,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=97.4929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.36 g/mol
• logS: -1.13328
• SlogP: -0.9532
• Reactive groups: 1

Topological Properties

• Globularity: 0.180517
• Sterimol/B1: 2.29391
• Sterimol/B2: 2.53382
• Sterimol/B3: 5.9114
• Sterimol/B4: 7.04479
• Sterimol/L: 13.5192

Surface and Volume Properties

• Accessible surface: 537.022
• Positive charged surface: 390.224
• Negative charged surface: 146.797
• Volume: 307.625
• Hydrophobic surface: 298.797
• Hydrophilic surface: 238.225

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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