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NCID-ZINC01712952

 MMsINC code: MMs02339629
Type: Tautomer
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)=92.7547 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: 0.0235166  Sterimol/B1: 2.55538  Sterimol/B2: 3.01514  Sterimol/B3: 3.22363
  Sterimol/B4: 9.27476  Sterimol/L: 16.8671 
 
 Surface and Volume Properties
  Accessible surface: 583.838  Positive charged surface: 418.841  Negative charged surface: 164.997  Volume: 275.25
  Hydrophobic surface: 402.667  Hydrophilic surface: 181.171
 
 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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Parent related molecule:


MMs02339628
NCID-ZINC01712952