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ALFAAESAR-ZINC02389440

 MMsINC code: MMs00023102
Type: Neutral
Formula: C8H12ClNO2
SMILES:   ClC(=O)C1CCN(CC1)C(=O)C
InChI:   InChI=1/C8H12ClNO2/c1-6(11)10-4-2-7(3-5-10)8(9)12/h7H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.642 g/mol  logS: -1.12593  SlogP: 1.2758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130878  Sterimol/B1: 2.51441  Sterimol/B2: 3.32715  Sterimol/B3: 3.62194
  Sterimol/B4: 4.34474  Sterimol/L: 12.1188 
 
 Surface and Volume Properties
  Accessible surface: 361.687  Positive charged surface: 206.117  Negative charged surface: 155.571  Volume: 172
  Hydrophobic surface: 218.418  Hydrophilic surface: 143.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.