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PUBCHEM-ZINC05830147

 MMsINC code: MMs03405018
Type: Neutral
Formula: C5H8ClNO4
SMILES:   ClCC(OCC(N)C(O)=O)=O
InChI:   InChI=1/C5H8ClNO4/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,7H2,(H,9,10)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.575 g/mol  logS: -0.45119  SlogP: -0.8197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.078233  Sterimol/B1: 2.57102  Sterimol/B2: 2.80809  Sterimol/B3: 3.18298
  Sterimol/B4: 4.15193  Sterimol/L: 12.1046 
 
 Surface and Volume Properties
  Accessible surface: 362.057  Positive charged surface: 203.643  Negative charged surface: 158.414  Volume: 146.375
  Hydrophobic surface: 102.504  Hydrophilic surface: 259.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.