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PUBCHEM-ZINC02674876

 MMsINC code: MMs02909096
Type: Neutral
Formula: C3H5Cl2NO
SMILES:   ClCC(=O)NCCl
InChI:   InChI=1/C3H5Cl2NO/c4-1-3(7)6-2-5/h1-2H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.89264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.985 g/mol  logS: -0.99917  SlogP: 0.5377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113183  Sterimol/B1: 2.34322  Sterimol/B2: 2.52243  Sterimol/B3: 3.49309
  Sterimol/B4: 3.51602  Sterimol/L: 9.79805 
 
 Surface and Volume Properties
  Accessible surface: 288.669  Positive charged surface: 123.217  Negative charged surface: 165.452  Volume: 110.25
  Hydrophobic surface: 82.3113  Hydrophilic surface: 206.3577
 
 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.