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NCID-ZINC01722642

 MMsINC code: MMs02347081
Type: Ionized
Formula: C6H5Cl2NO5-2
SMILES:   ClC(Cl)C(=O)NC(CC(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C6H7Cl2NO5/c7-4(8)5(12)9-2(6(13)14)1-3(10)11/h2,4H,1H2,(H,9,12)(H,10,11)(H,13,14)/p-2/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.014 g/mol  logS: -1.5689  SlogP: -2.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131254  Sterimol/B1: 3.07307  Sterimol/B2: 3.45658  Sterimol/B3: 3.97368
  Sterimol/B4: 4.88099  Sterimol/L: 10.6304 
 
 Surface and Volume Properties
  Accessible surface: 385.424  Positive charged surface: 97.8669  Negative charged surface: 287.557  Volume: 171.125
  Hydrophobic surface: 60.6656  Hydrophilic surface: 324.7584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02347080
NCID-ZINC01722642