NCID-ZINC05618856

MMsINC code: MMs02481163

• 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)=105.581 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: 0.144086
• Sterimol/B1: 2.0553
• Sterimol/B2: 3.61355
• Sterimol/B3: 3.98847
• Sterimol/B4: 7.84133
• Sterimol/L: 12.8336

Surface and Volume Properties

• Accessible surface: 530.388
• Positive charged surface: 379.828
• Negative charged surface: 150.56
• Volume: 306.375
• Hydrophobic surface: 284.987
• Hydrophilic surface: 245.401

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