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NCID-ZINC05339731

 MMsINC code: MMs02452627
Type: Neutral
Formula: C7H7NO2
SMILES:   O(C)c1ccccc1N=O
InChI:   InChI=1/C7H7NO2/c1-10-7-5-3-2-4-6(7)8-9/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.138 g/mol  logS: -1.8922  SlogP: 2.0931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216421  Sterimol/B1: 2.3736  Sterimol/B2: 2.37649  Sterimol/B3: 4.44983
  Sterimol/B4: 4.55779  Sterimol/L: 9.59147 
 
 Surface and Volume Properties
  Accessible surface: 311.483  Positive charged surface: 171.473  Negative charged surface: 140.009  Volume: 129.125
  Hydrophobic surface: 293.915  Hydrophilic surface: 17.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.