PUBCHEM-ZINC06091296

MMsINC code: MMs03537283

• Type: Neutral
• Formula: C₁₇H₂₂O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)cc2CC(CCc12)C(O)=O
• InChI: InChI=1/C17H22O9/c18-6-12-13(20)14(21)15(22)17(26-12)25-11-5-9(19)4-8-3-7(16(23)24)1-2-10(8)11/h4-5,7,12-15,17-22H,1-3,6H2,(H,23,24)/t7-,12+,13+,14-,15+,17+/m0/s1

Potential Energy
Epot(MMFF94)=94.7767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.354 g/mol
• logS: -0.60835
• SlogP: -1.23966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0704205
• Sterimol/B1: 2.9171
• Sterimol/B2: 3.229
• Sterimol/B3: 4.49022
• Sterimol/B4: 6.93378
• Sterimol/L: 17.0292

Surface and Volume Properties

• Accessible surface: 589.671
• Positive charged surface: 422.232
• Negative charged surface: 167.439
• Volume: 315
• Hydrophobic surface: 281.034
• Hydrophilic surface: 308.637

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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