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PUBCHEM-ZINC00896000

 MMsINC code: MMs02741702
Type: Neutral
Formula: C8H9NO3
SMILES:   Oc1c(CO)c(cnc1C)C=O
InChI:   InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2-3,11-12H,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: 0.14469  SlogP: 0.66682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550943  Sterimol/B1: 2.50217  Sterimol/B2: 2.73064  Sterimol/B3: 3.7392
  Sterimol/B4: 4.58116  Sterimol/L: 9.80998 
 
 Surface and Volume Properties
  Accessible surface: 345.799  Positive charged surface: 245.42  Negative charged surface: 100.378  Volume: 152.625
  Hydrophobic surface: 180.351  Hydrophilic surface: 165.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.