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PUBCHEM-ZINC02034490

 MMsINC code: MMs02860626
Type: Neutral
Formula: C4H9NO2
SMILES:   O=[N+]([O-])C(CC)C
InChI:   InChI=1/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.13098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: -1.20744  SlogP: 1.0616  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238311  Sterimol/B1: 2.83302  Sterimol/B2: 3.10992  Sterimol/B3: 3.24243
  Sterimol/B4: 4.33251  Sterimol/L: 8.38705 
 
 Surface and Volume Properties
  Accessible surface: 272.015  Positive charged surface: 152.229  Negative charged surface: 119.787  Volume: 102.625
  Hydrophobic surface: 156.851  Hydrophilic surface: 115.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.