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PUBCHEM-ZINC06358759

 MMsINC code: MMs03685190
Type: Ionized
Formula: C7H10Cl2NO3-
SMILES:   ClC(Cl)C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C7H11Cl2NO3/c1-3(2)4(7(12)13)10-6(11)5(8)9/h3-5H,1-2H3,(H,10,11)(H,12,13)/p-1/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.067 g/mol  logS: -2.16144  SlogP: 0.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134785  Sterimol/B1: 2.21033  Sterimol/B2: 2.79106  Sterimol/B3: 3.45074
  Sterimol/B4: 6.23599  Sterimol/L: 11.4298 
 
 Surface and Volume Properties
  Accessible surface: 391.262  Positive charged surface: 148.671  Negative charged surface: 242.592  Volume: 184.375
  Hydrophobic surface: 120.755  Hydrophilic surface: 270.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03685189
PUBCHEM-ZINC06358759