PUBCHEM-ZINC05132271

MMsINC code: MMs03207233

• Type: Neutral
• Formula: C₁₆H₂₄O₉
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC(=O)C1C(C)(C)C1\C=C(\CO)/C
• InChI: InChI=1/C16H24O9/c1-6(5-17)4-7-8(16(7,2)3)14(23)25-15-11(20)9(18)10(19)12(24-15)13(21)22/h4,7-12,15,17-20H,5H2,1-3H3,(H,21,22)/b6-4-/t7-,8+,9+,10+,11-,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=99.9555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.359 g/mol
• logS: -0.77338
• SlogP: -1.3674
• Reactive groups: 0

Topological Properties

• Globularity: 0.131044
• Sterimol/B1: 3.228
• Sterimol/B2: 4.52555
• Sterimol/B3: 5.23222
• Sterimol/B4: 5.50177
• Sterimol/L: 14.9155

Surface and Volume Properties

• Accessible surface: 599.373
• Positive charged surface: 399.761
• Negative charged surface: 199.612
• Volume: 321.875
• Hydrophobic surface: 304.284
• Hydrophilic surface: 295.089

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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