PUBCHEM-ZINC05411892

MMsINC code: MMs03260608

• Type: Neutral
• Formula: C₁₆H₂₂O₉
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC(=O)C1C(C)(C)C1\C=C(\C=O)/C
• InChI: InChI=1/C16H22O9/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/h4-5,7-12,15,18-20H,1-3H3,(H,21,22)/b6-4-/t7-,8+,9+,10+,11-,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=97.4132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.343 g/mol
• logS: -1.00847
• SlogP: -1.1608
• Reactive groups: 1

Topological Properties

• Globularity: 0.107064
• Sterimol/B1: 3.831
• Sterimol/B2: 4.03229
• Sterimol/B3: 4.18553
• Sterimol/B4: 6.3231
• Sterimol/L: 15.2711

Surface and Volume Properties

• Accessible surface: 582.466
• Positive charged surface: 365.51
• Negative charged surface: 216.956
• Volume: 319.375
• Hydrophobic surface: 287.728
• Hydrophilic surface: 294.738

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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