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CHEMBLOCK-ZINC00227156

 MMsINC code: MMs00503256
Type: Neutral
Formula: C13H11NO3
SMILES:   Oc1cc(O)ccc1\C=N\c1ccccc1O
InChI:   InChI=1/C13H11NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-8,15-17H/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -2.22377  SlogP: 2.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393821  Sterimol/B1: 2.31225  Sterimol/B2: 2.50767  Sterimol/B3: 3.52806
  Sterimol/B4: 5.50431  Sterimol/L: 14.7554 
 
 Surface and Volume Properties
  Accessible surface: 446.801  Positive charged surface: 276.194  Negative charged surface: 170.608  Volume: 214.375
  Hydrophobic surface: 303.796  Hydrophilic surface: 143.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.