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PUBCHEM-ZINC06758508

 MMsINC code: MMs03853845
Type: Neutral
Formula: C6H13NO2
SMILES:   O(CC(=O)N(C)C)CC
InChI:   InChI=1/C6H13NO2/c1-4-9-5-6(8)7(2)3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.12697  SlogP: 0.1111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456403  Sterimol/B1: 2.37532  Sterimol/B2: 2.51294  Sterimol/B3: 3.06487
  Sterimol/B4: 3.81094  Sterimol/L: 11.9094 
 
 Surface and Volume Properties
  Accessible surface: 346.317  Positive charged surface: 291.428  Negative charged surface: 54.8885  Volume: 142.375
  Hydrophobic surface: 279.625  Hydrophilic surface: 66.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.