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PUBCHEM-ZINC01997633

 MMsINC code: MMs02840193
Type: Neutral
Formula: C4H7Cl2NO2
SMILES:   ClC(Cl)CNC(OC)=O
InChI:   InChI=1/C4H7Cl2NO2/c1-9-4(8)7-2-3(5)6/h3H,2H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.05629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.011 g/mol  logS: -1.25122  SlogP: 1.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748388  Sterimol/B1: 3.03799  Sterimol/B2: 3.25489  Sterimol/B3: 3.51583
  Sterimol/B4: 3.51635  Sterimol/L: 10.6051 
 
 Surface and Volume Properties
  Accessible surface: 337.546  Positive charged surface: 177.616  Negative charged surface: 159.93  Volume: 135.625
  Hydrophobic surface: 148.205  Hydrophilic surface: 189.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.