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PUBCHEM-ZINC02173024

 MMsINC code: MMs02880939
Type: Neutral
Formula: C15H15NO2
SMILES:   O1C(=NC(C1=O)=C1CCCCC1)c1ccccc1
InChI:   InChI=1/C15H15NO2/c17-15-13(11-7-3-1-4-8-11)16-14(18-15)12-9-5-2-6-10-12/h2,5-6,9-10H,1,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -4.75704  SlogP: 3.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291227  Sterimol/B1: 2.8984  Sterimol/B2: 3.22571  Sterimol/B3: 3.46708
  Sterimol/B4: 5.49002  Sterimol/L: 14.8362 
 
 Surface and Volume Properties
  Accessible surface: 470.364  Positive charged surface: 295.163  Negative charged surface: 175.201  Volume: 239.25
  Hydrophobic surface: 396.824  Hydrophilic surface: 73.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.