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ENAMINE-ZINC03574975

 MMsINC code: MMs01515364
Type: Neutral
Formula: C14H20N2O4
SMILES:   O(CCC)c1ccc(cc1OC)\C=N\NC(OCC)=O
InChI:   InChI=1/C14H20N2O4/c1-4-8-20-12-7-6-11(9-13(12)18-3)10-15-16-14(17)19-5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -2.80402  SlogP: 2.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137546  Sterimol/B1: 1.969  Sterimol/B2: 2.37891  Sterimol/B3: 2.38148
  Sterimol/B4: 9.45737  Sterimol/L: 15.9951 
 
 Surface and Volume Properties
  Accessible surface: 583.273  Positive charged surface: 434.668  Negative charged surface: 148.606  Volume: 280.125
  Hydrophobic surface: 424.914  Hydrophilic surface: 158.359
 
 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: no related molecules available.