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CHEMBRIDGE-ZINC00273817

 MMsINC code: MMs00599858
Type: Neutral
Formula: C15H15NO2
SMILES:   Oc1cc(O)ccc1\C=N\c1cc(ccc1C)C
InChI:   InChI=1/C15H15NO2/c1-10-3-4-11(2)14(7-10)16-9-12-5-6-13(17)8-15(12)18/h3-9,17-18H,1-2H3/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.22011  SlogP: 3.46524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527703  Sterimol/B1: 2.05815  Sterimol/B2: 2.884  Sterimol/B3: 3.43051
  Sterimol/B4: 7.11855  Sterimol/L: 14.7659 
 
 Surface and Volume Properties
  Accessible surface: 486.626  Positive charged surface: 307.812  Negative charged surface: 178.815  Volume: 243.875
  Hydrophobic surface: 391.629  Hydrophilic surface: 94.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.