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PUBCHEM-ZINC05592090

 MMsINC code: MMs03316285
Type: Neutral
Formula: C8H13NO4
SMILES:   O1CCN(CC1)C(=O)C(OCC)=O
InChI:   InChI=1/C8H13NO4/c1-2-13-8(11)7(10)9-3-5-12-6-4-9/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.68398  SlogP: -0.5917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061209  Sterimol/B1: 2.77796  Sterimol/B2: 3.40666  Sterimol/B3: 3.51469
  Sterimol/B4: 4.40162  Sterimol/L: 13.0028 
 
 Surface and Volume Properties
  Accessible surface: 390.921  Positive charged surface: 305.037  Negative charged surface: 85.8837  Volume: 173.625
  Hydrophobic surface: 281.133  Hydrophilic surface: 109.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.