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NCID-ZINC01712952

 MMsINC code: MMs02339628
Type: Neutral
Formula: C14H20N2O4
SMILES:   O(CC)c1cc(ccc1OCC)\C=N\NC(OCC)=O
InChI:   InChI=1/C14H20N2O4/c1-4-18-12-8-7-11(9-13(12)19-5-2)10-15-16-14(17)20-6-3/h7-10H,4-6H2,1-3H3,(H,16,17)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.92946  SlogP: 2.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135173  Sterimol/B1: 2.3763  Sterimol/B2: 2.3831  Sterimol/B3: 2.5568
  Sterimol/B4: 9.28447  Sterimol/L: 15.982 
 
 Surface and Volume Properties
  Accessible surface: 592.242  Positive charged surface: 429.413  Negative charged surface: 162.828  Volume: 277.5
  Hydrophobic surface: 408.443  Hydrophilic surface: 183.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02339629
NCID-ZINC01712952