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PUBCHEM-ZINC03869628

 MMsINC code: MMs03078723
Type: Tautomer
Formula: C9H9NO2
SMILES:   OC(=O)C\C=C/c1cccnc1
InChI:   InChI=1/C9H9NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h1-4,6-7H,5H2,(H,11,12)/b3-1-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -0.48388  SlogP: 1.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135261  Sterimol/B1: 2.44956  Sterimol/B2: 2.48108  Sterimol/B3: 3.36903
  Sterimol/B4: 5.50692  Sterimol/L: 10.7337 
 
 Surface and Volume Properties
  Accessible surface: 359.158  Positive charged surface: 237.799  Negative charged surface: 121.36  Volume: 160.5
  Hydrophobic surface: 231.54  Hydrophilic surface: 127.618
 
 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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Parent related molecule:


MMs03078722
PUBCHEM-ZINC03869628