PUBCHEM-ZINC06634473

MMsINC code: MMs03831165

• Type: Neutral
• Formula: C₁₆H₂₂O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)C)C(O)=O
• InChI: InChI=1/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/t7-,9+,10-,11-,12-,13-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=101.424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.343 g/mol
• logS: -0.11705
• SlogP: -1.2899
• Reactive groups: 0

Topological Properties

• Globularity: 0.245447
• Sterimol/B1: 2.30678
• Sterimol/B2: 4.57131
• Sterimol/B3: 5.26455
• Sterimol/B4: 8.36657
• Sterimol/L: 13.3088

Surface and Volume Properties

• Accessible surface: 555.593
• Positive charged surface: 404.821
• Negative charged surface: 150.772
• Volume: 308.125
• Hydrophobic surface: 292.506
• Hydrophilic surface: 263.087

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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