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CHEMBLOCK-ZINC04727244

 MMsINC code: MMs00574284
Type: Neutral
Formula: C15H17N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1cn(nc1)CCCC(O)=O
InChI:   InChI=1/C15H17N3O4/c1-22-13-6-4-11(5-7-13)15(21)17-12-9-16-18(10-12)8-2-3-14(19)20/h4-7,9-10H,2-3,8H2,1H3,(H,17,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=58.4581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -1.81483  SlogP: 2.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217145  Sterimol/B1: 2.01421  Sterimol/B2: 3.20563  Sterimol/B3: 3.82768
  Sterimol/B4: 5.74117  Sterimol/L: 20.5441 
 
 Surface and Volume Properties
  Accessible surface: 570.605  Positive charged surface: 391.043  Negative charged surface: 179.563  Volume: 281.625
  Hydrophobic surface: 391.04  Hydrophilic surface: 179.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Ions/Tautomers related molecules


MMs00574285
CHEMBLOCK-ZINC04727244