PUBCHEM-ZINC04095885

MMsINC code: MMs03089598

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=107.669 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: 0.04732
• Sterimol/B1: 2.00446
• Sterimol/B2: 3.76337
• Sterimol/B3: 4.30917
• Sterimol/B4: 6.90935
• Sterimol/L: 19.0451

Surface and Volume Properties

• Accessible surface: 617.303
• Positive charged surface: 401.699
• Negative charged surface: 215.604
• Volume: 319.25
• Hydrophobic surface: 335.676
• Hydrophilic surface: 281.627

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