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NCID-ZINC01587895

 MMsINC code: MMs02243583
Type: Neutral
Formula: C8H15NO5
SMILES:   OC(=O)CN(C(CO)(C)C)CC(O)=O
InChI:   InChI=1/C8H15NO5/c1-8(2,5-10)9(3-6(11)12)4-7(13)14/h10H,3-5H2,1-2H3,(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.21 g/mol  logS: 0.06801  SlogP: -0.7715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387852  Sterimol/B1: 2.77777  Sterimol/B2: 2.87696  Sterimol/B3: 4.68952
  Sterimol/B4: 4.96669  Sterimol/L: 11.0724 
 
 Surface and Volume Properties
  Accessible surface: 374.958  Positive charged surface: 258.2  Negative charged surface: 116.758  Volume: 182.875
  Hydrophobic surface: 140.07  Hydrophilic surface: 234.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.