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NCID-ZINC01686701

 MMsINC code: MMs02319556
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7938 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: 0.0801612  Sterimol/B1: 2.56845  Sterimol/B2: 2.72631  Sterimol/B3: 3.20767
  Sterimol/B4: 4.18826  Sterimol/L: 12.1326 
 
 Surface and Volume Properties
  Accessible surface: 360.562  Positive charged surface: 202.115  Negative charged surface: 158.448  Volume: 145
  Hydrophobic surface: 102.19  Hydrophilic surface: 258.372
 
 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.