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PUBCHEM-ZINC06791169

 MMsINC code: MMs03859899
Type: Neutral
Formula: C7H15NO2
SMILES:   O(CC)C(=O)NC(CC)C
InChI:   InChI=1/C7H15NO2/c1-4-6(3)8-7(9)10-5-2/h6H,4-5H2,1-3H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -1.02333  SlogP: 1.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770038  Sterimol/B1: 2.10476  Sterimol/B2: 2.80577  Sterimol/B3: 3.08056
  Sterimol/B4: 5.8626  Sterimol/L: 11.9851 
 
 Surface and Volume Properties
  Accessible surface: 375.82  Positive charged surface: 277.457  Negative charged surface: 98.3632  Volume: 159.75
  Hydrophobic surface: 256.59  Hydrophilic surface: 119.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.