NCID-ZINC05395428

MMsINC code: MMs02458669

• Type: Neutral
• Formula: C₁₉H₂₀O₁₀
• SMILES: OC(=O)C(C(C(C(=O)CC(O)=O)C(O)=O)CCc1ccccc1)C(=O)CC(O)=O
• InChI: InChI=1/C19H20O10/c20-12(8-14(22)23)16(18(26)27)11(7-6-10-4-2-1-3-5-10)17(19(28)29)13(21)9-15(24)25/h1-5,11,16-17H,6-9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t11-,16+,17-

Potential Energy
Epot(MMFF94)=74.9192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.359 g/mol
• logS: -2.24777
• SlogP: 0.72457
• Reactive groups: 1

Topological Properties

• Globularity: 0.301983
• Sterimol/B1: 3.93158
• Sterimol/B2: 5.9775
• Sterimol/B3: 6.1938
• Sterimol/B4: 6.623
• Sterimol/L: 14.0793

Surface and Volume Properties

• Accessible surface: 619.668
• Positive charged surface: 344.627
• Negative charged surface: 275.041
• Volume: 342.25
• Hydrophobic surface: 263.099
• Hydrophilic surface: 356.569

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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: 0