PUBCHEM-ZINC04533920

MMsINC code: MMs03130830

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₆
• SMILES: O1C(CO)C(O)CC1N1C=CC(=NC1=O)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24)/t12-,13+,15-/m1/s1

Potential Energy
Epot(MMFF94)=88.8142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.354 g/mol
• logS: -2.57632
• SlogP: 0.241
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369533
• Sterimol/B1: 3.86129
• Sterimol/B2: 4.37262
• Sterimol/B3: 4.38662
• Sterimol/B4: 4.59712
• Sterimol/L: 19.7376

Surface and Volume Properties

• Accessible surface: 616.285
• Positive charged surface: 415
• Negative charged surface: 201.284
• Volume: 320.125
• Hydrophobic surface: 411.348
• Hydrophilic surface: 204.937

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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