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NCID-ZINC00330920

 MMsINC code: MMs02214055
Type: Neutral
Formula: C6H7NO2
SMILES:   O(C)c1[n+]([O-])cccc1
InChI:   InChI=1/C6H7NO2/c1-9-6-4-2-3-5-7(6)8/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.127 g/mol  logS: -0.82167  SlogP: 0.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230388  Sterimol/B1: 2.37364  Sterimol/B2: 2.37667  Sterimol/B3: 3.77917
  Sterimol/B4: 4.0536  Sterimol/L: 9.71792 
 
 Surface and Volume Properties
  Accessible surface: 293.062  Positive charged surface: 180.335  Negative charged surface: 112.727  Volume: 118.875
  Hydrophobic surface: 259.407  Hydrophilic surface: 33.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.