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ACROSORGANICS-ZINC01693954

 MMsINC code: MMs00011240
Type: Neutral
Formula: C8H9NO2
SMILES:   O=[N+]([O-])c1cc(C)c(cc1)C
InChI:   InChI=1/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -3.12295  SlogP: 2.21164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339652  Sterimol/B1: 2.1019  Sterimol/B2: 2.51223  Sterimol/B3: 3.16731
  Sterimol/B4: 5.13273  Sterimol/L: 10.2888 
 
 Surface and Volume Properties
  Accessible surface: 332.512  Positive charged surface: 152.131  Negative charged surface: 180.381  Volume: 146.375
  Hydrophobic surface: 249.904  Hydrophilic surface: 82.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.