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PUBCHEM-ZINC05133421

 MMsINC code: MMs03208341
Type: Neutral
Formula: C9H14N2O3
SMILES:   O1CCN(CC1)C(=O)C1NC(=O)CC1
InChI:   InChI=1/C9H14N2O3/c12-8-2-1-7(10-8)9(13)11-3-5-14-6-4-11/h7H,1-6H2,(H,10,12)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.222 g/mol  logS: -0.3537  SlogP: -0.8762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179515  Sterimol/B1: 2.83467  Sterimol/B2: 3.11286  Sterimol/B3: 3.77037
  Sterimol/B4: 4.82066  Sterimol/L: 11.7077 
 
 Surface and Volume Properties
  Accessible surface: 382.905  Positive charged surface: 291.948  Negative charged surface: 90.9574  Volume: 183.5
  Hydrophobic surface: 262.27  Hydrophilic surface: 120.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.