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NCID-ZINC01687257

 MMsINC code: MMs02319964
Type: Ionized
Formula: C13H18NO3+
SMILES:   o1cccc1\C=C/C(=O)CC[NH+]1CCOCC1
InChI:   InChI=1/C13H17NO3/c15-12(3-4-13-2-1-9-17-13)5-6-14-7-10-16-11-8-14/h1-4,9H,5-8,10-11H2/p+1/b4-3-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.291 g/mol  logS: -1.99408  SlogP: 0.1671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877295  Sterimol/B1: 2.41485  Sterimol/B2: 3.20523  Sterimol/B3: 4.19112
  Sterimol/B4: 7.00419  Sterimol/L: 13.4694 
 
 Surface and Volume Properties
  Accessible surface: 466.672  Positive charged surface: 323.785  Negative charged surface: 142.887  Volume: 238.625
  Hydrophobic surface: 397.076  Hydrophilic surface: 69.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02319963
NCID-ZINC01687257