IBS-ZINC05025462

MMsINC code: MMs01913670

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₅
• SMILES: O1c2cc(ccc2OC1)CN\C=C/1\C(=O)N(CCCC)C(=O)NC\1=O
• InChI: InChI=1/C17H19N3O5/c1-2-3-6-20-16(22)12(15(21)19-17(20)23)9-18-8-11-4-5-13-14(7-11)25-10-24-13/h4-5,7,9,18H,2-3,6,8,10H2,1H3,(H,19,21,23)/b12-9-

Potential Energy
Epot(MMFF94)=21.4087 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.355 g/mol
• logS: -3.2381
• SlogP: 1.5337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0721217
• Sterimol/B1: 2.43885
• Sterimol/B2: 2.73505
• Sterimol/B3: 4.87047
• Sterimol/B4: 9.96868
• Sterimol/L: 15.3335

Surface and Volume Properties

• Accessible surface: 609.126
• Positive charged surface: 408.735
• Negative charged surface: 200.392
• Volume: 310.25
• Hydrophobic surface: 385.759
• Hydrophilic surface: 223.367

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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