PUBCHEM-ZINC04095886

MMsINC code: MMs03089600

• Type: Neutral
• Formula: C₁₇H₂₀O₉
• SMILES: O(C(=O)\C=C\c1cc(OC)c(O)cc1)C1C(O)CC(O)(CC1O)C(O)=O
• InChI: InChI=1/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12+,15-,17+

Potential Energy
Epot(MMFF94)=122.364 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.338 g/mol
• logS: -1.90146
• SlogP: -0.3429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0386782
• Sterimol/B1: 2.00009
• Sterimol/B2: 3.58137
• Sterimol/B3: 3.95866
• Sterimol/B4: 6.95538
• Sterimol/L: 19.0615

Surface and Volume Properties

• Accessible surface: 613.606
• Positive charged surface: 409.315
• Negative charged surface: 204.291
• Volume: 320
• Hydrophobic surface: 346.965
• Hydrophilic surface: 266.641

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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