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PUBCHEM-ZINC00557517

 MMsINC code: MMs02702305
Type: Neutral
Formula: C19H17NO2
SMILES:   o1nc(cc1-c1cc2CCCCc2cc1)-c1ccccc1O
InChI:   InChI=1/C19H17NO2/c21-18-8-4-3-7-16(18)17-12-19(22-20-17)15-10-9-13-5-1-2-6-14(13)11-15/h3-4,7-12,21H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -6.33588  SlogP: 4.59294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010229  Sterimol/B1: 2.7922  Sterimol/B2: 2.91744  Sterimol/B3: 2.95923
  Sterimol/B4: 5.7418  Sterimol/L: 17.8408 
 
 Surface and Volume Properties
  Accessible surface: 540.17  Positive charged surface: 324.605  Negative charged surface: 215.564  Volume: 286.75
  Hydrophobic surface: 474.474  Hydrophilic surface: 65.696
 
 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.