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NCID-ZINC01737466

 MMsINC code: MMs02358424
Type: Neutral
Formula: C5H9Cl2NO2
SMILES:   ClCCNC(OCCCl)=O
InChI:   InChI=1/C5H9Cl2NO2/c6-1-3-8-5(9)10-4-2-7/h1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.14094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.038 g/mol  logS: -1.37049  SlogP: 1.1902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0467561  Sterimol/B1: 2.62217  Sterimol/B2: 2.88808  Sterimol/B3: 3.23231
  Sterimol/B4: 4.05398  Sterimol/L: 13.1946 
 
 Surface and Volume Properties
  Accessible surface: 377.997  Positive charged surface: 208.007  Negative charged surface: 169.989  Volume: 155.25
  Hydrophobic surface: 172.064  Hydrophilic surface: 205.933
 
 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.