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NCID-ZINC01599214

 MMsINC code: MMs02252580
Type: Neutral
Formula: C4H7Cl2NO
SMILES:   ClC(Cl)(CC)C(=O)N
InChI:   InChI=1/C4H7Cl2NO/c1-2-4(5,6)3(7)8/h2H2,1H3,(H2,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.012 g/mol  logS: -1.9846  SlogP: 1.4755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134045  Sterimol/B1: 2.88843  Sterimol/B2: 3.58023  Sterimol/B3: 3.60531
  Sterimol/B4: 4.01  Sterimol/L: 9.38707 
 
 Surface and Volume Properties
  Accessible surface: 296.309  Positive charged surface: 129.862  Negative charged surface: 166.447  Volume: 125
  Hydrophobic surface: 79.6623  Hydrophilic surface: 216.6467
 
 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.