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PUBCHEM-ZINC02573571

 MMsINC code: MMs02903368
Type: Neutral
Formula: C7H7NO2
SMILES:   Oc1cc(ccc1)\C=N\O
InChI:   InChI=1/C7H7NO2/c9-7-3-1-2-6(4-7)5-8-10/h1-5,9-10H/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -0.84426  SlogP: 1.2003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0058372  Sterimol/B1: 2.11391  Sterimol/B2: 2.22822  Sterimol/B3: 2.54702
  Sterimol/B4: 5.28482  Sterimol/L: 10.883 
 
 Surface and Volume Properties
  Accessible surface: 321.73  Positive charged surface: 191.106  Negative charged surface: 130.624  Volume: 131.75
  Hydrophobic surface: 174.497  Hydrophilic surface: 147.233
 
 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.