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NCID-ZINC01677094

 MMsINC code: MMs02312175
Type: Neutral
Formula: C13H19NO3
SMILES:   Oc1ccc(cc1)\C=N\CC(OCC)OCC
InChI:   InChI=1/C13H19NO3/c1-3-16-13(17-4-2)10-14-9-11-5-7-12(15)8-6-11/h5-9,13,15H,3-4,10H2,1-2H3/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.94424  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138648  Sterimol/B1: 2.29276  Sterimol/B2: 3.02963  Sterimol/B3: 5.03849
  Sterimol/B4: 7.71098  Sterimol/L: 14.0974 
 
 Surface and Volume Properties
  Accessible surface: 529.74  Positive charged surface: 383.598  Negative charged surface: 146.142  Volume: 246
  Hydrophobic surface: 408.718  Hydrophilic surface: 121.022
 
 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.