CHEMBLOCK-ZINC02192286

MMsINC code: MMs00530326

• Type: Ionized
• Formula: C₂₀H₁₉N₂O₅-
• SMILES: O(CCC)c1ccc(N2C(=O)C(Nc3ccc(cc3)C(=O)[O-])CC2=O)cc1
• InChI: InChI=1/C20H20N2O5/c1-2-11-27-16-9-7-15(8-10-16)22-18(23)12-17(19(22)24)21-14-5-3-13(4-6-14)20(25)26/h3-10,17,21H,2,11-12H2,1H3,(H,25,26)/p-1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=81.6614 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.381 g/mol
• logS: -4.29906
• SlogP: 1.5829
• Reactive groups: 0

Topological Properties

• Globularity: 0.0212274
• Sterimol/B1: 3.08589
• Sterimol/B2: 3.25542
• Sterimol/B3: 4.41182
• Sterimol/B4: 5.68498
• Sterimol/L: 21.9249

Surface and Volume Properties

• Accessible surface: 647.416
• Positive charged surface: 370.65
• Negative charged surface: 276.766
• Volume: 344
• Hydrophobic surface: 451.306
• Hydrophilic surface: 196.11

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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