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PUBCHEM-ZINC05134287

 MMsINC code: MMs03209241
Type: Neutral
Formula: C4H9NO2
SMILES:   O1CCN(O)CC1
InChI:   InChI=1/C4H9NO2/c6-5-1-3-7-4-2-5/h6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.121 g/mol  logS: 0.54765  SlogP: -0.2922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216313  Sterimol/B1: 2.45822  Sterimol/B2: 2.60697  Sterimol/B3: 2.84238
  Sterimol/B4: 5.29238  Sterimol/L: 8.09737 
 
 Surface and Volume Properties
  Accessible surface: 263.883  Positive charged surface: 222.973  Negative charged surface: 40.9101  Volume: 100.5
  Hydrophobic surface: 193.427  Hydrophilic surface: 70.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.