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PUBCHEM-ZINC00297688

 MMsINC code: MMs02651538
Type: Neutral
Formula: C15H15NO2
SMILES:   Oc1cc(O)ccc1\C=N\c1cc(cc(c1)C)C
InChI:   InChI=1/C15H15NO2/c1-10-5-11(2)7-13(6-10)16-9-12-3-4-14(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)=62.8504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.29 g/mol  logS: -3.53356  SlogP: 3.46524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034182  Sterimol/B1: 2.24598  Sterimol/B2: 2.54102  Sterimol/B3: 3.57596
  Sterimol/B4: 7.26845  Sterimol/L: 15.0469 
 
 Surface and Volume Properties
  Accessible surface: 492.178  Positive charged surface: 308.321  Negative charged surface: 183.857  Volume: 243.75
  Hydrophobic surface: 389.371  Hydrophilic surface: 102.807
 
 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.