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PUBCHEM-ZINC06068210

 MMsINC code: MMs03521145
Type: Neutral
Formula: C4H11NO2
SMILES:   OCC[N+]([O-])(C)C
InChI:   InChI=1/C4H11NO2/c1-5(2,7)3-4-6/h6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.137 g/mol  logS: 0.38082  SlogP: -0.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260233  Sterimol/B1: 2.03575  Sterimol/B2: 2.8812  Sterimol/B3: 3.67668
  Sterimol/B4: 4.65755  Sterimol/L: 8.49895 
 
 Surface and Volume Properties
  Accessible surface: 276.858  Positive charged surface: 239.603  Negative charged surface: 37.2548  Volume: 108.375
  Hydrophobic surface: 207.302  Hydrophilic surface: 69.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.