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PUBCHEM-ZINC02684083

 MMsINC code: MMs02909653
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)CCC(O)=O)CCN(C)C
InChI:   InChI=1/C8H15NO4/c1-9(2)5-6-13-8(12)4-3-7(10)11/h3-6H2,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.34372  SlogP: -0.044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.075759  Sterimol/B1: 2.22498  Sterimol/B2: 3.37346  Sterimol/B3: 3.66177
  Sterimol/B4: 4.76234  Sterimol/L: 14.3134 
 
 Surface and Volume Properties
  Accessible surface: 421.819  Positive charged surface: 336.806  Negative charged surface: 85.0131  Volume: 183.875
  Hydrophobic surface: 284.335  Hydrophilic surface: 137.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.