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ACROSORGANICS-ZINC01666930

 MMsINC code: MMs00010444
Type: Neutral
Formula: C4H9NO2
SMILES:   O=[N+]([O-])C(C)(C)C
InChI:   InChI=1/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: -1.33288  SlogP: 1.0616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.858969  Sterimol/B1: 2.00055  Sterimol/B2: 2.57491  Sterimol/B3: 4.39873
  Sterimol/B4: 4.67731  Sterimol/L: 7.24831 
 
 Surface and Volume Properties
  Accessible surface: 265.856  Positive charged surface: 141.046  Negative charged surface: 124.81  Volume: 101.125
  Hydrophobic surface: 139.667  Hydrophilic surface: 126.189
 
 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.