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PUBCHEM-ZINC02021876

 MMsINC code: MMs02856932
Type: Neutral
Formula: C5H9Cl2NO2
SMILES:   ClN(Cl)C(CC(O)=O)(C)C
InChI:   InChI=1/C5H9Cl2NO2/c1-5(2,8(6)7)3-4(9)10/h3H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.038 g/mol  logS: -1.3565  SlogP: 1.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337453  Sterimol/B1: 1.969  Sterimol/B2: 2.74587  Sterimol/B3: 3.80646
  Sterimol/B4: 5.86409  Sterimol/L: 10.4038 
 
 Surface and Volume Properties
  Accessible surface: 325.237  Positive charged surface: 137.391  Negative charged surface: 187.846  Volume: 148.375
  Hydrophobic surface: 209.769  Hydrophilic surface: 115.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02856933
PUBCHEM-ZINC02021876