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ENAMINE-ZINC02684566

 MMsINC code: MMs01285563
Type: Neutral
Formula: C13H16N2O2
SMILES:   O(\N=C/1\NCCCCC\1)C(=O)c1ccccc1
InChI:   InChI=1/C13H16N2O2/c16-13(11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-14-12/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.69041  SlogP: 2.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321089  Sterimol/B1: 2.71303  Sterimol/B2: 3.23562  Sterimol/B3: 3.2657
  Sterimol/B4: 5.06066  Sterimol/L: 14.841 
 
 Surface and Volume Properties
  Accessible surface: 470.903  Positive charged surface: 302.451  Negative charged surface: 168.452  Volume: 229.875
  Hydrophobic surface: 377.043  Hydrophilic surface: 93.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.