ASINEX-ZINC02948587

MMsINC code: MMs00281756

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₇
• SMILES: o1cccc1C(=O)N\C(=C\c1ccc([N+](=O)[O-])cc1)\C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H19N3O7/c1-11(2)16(19(25)26)21-17(23)14(20-18(24)15-4-3-9-29-15)10-12-5-7-13(8-6-12)22(27)28/h3-11,16H,1-2H3,(H,20,24)(H,21,23)(H,25,26)/b14-10-/t16-/m0/s1

Potential Energy
Epot(MMFF94)=138.943 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.375 g/mol
• logS: -5.31124
• SlogP: 2.1841
• Reactive groups: 0

Topological Properties

• Globularity: 0.0506276
• Sterimol/B1: 3.25502
• Sterimol/B2: 3.74593
• Sterimol/B3: 4.18102
• Sterimol/B4: 8.56909
• Sterimol/L: 16.9052

Surface and Volume Properties

• Accessible surface: 629.955
• Positive charged surface: 316.88
• Negative charged surface: 313.075
• Volume: 349.125
• Hydrophobic surface: 386.605
• Hydrophilic surface: 243.35

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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