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PUBCHEM-ZINC05725576

 MMsINC code: MMs03360302
Type: Neutral
Formula: C8H14ClNO
SMILES:   ClCCC(=O)N1CCCCC1
InChI:   InChI=1/C8H14ClNO/c9-5-4-8(11)10-6-2-1-3-7-10/h1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.97269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.659 g/mol  logS: -1.05847  SlogP: 1.6278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107651  Sterimol/B1: 2.84896  Sterimol/B2: 3.26929  Sterimol/B3: 3.49187
  Sterimol/B4: 4.23403  Sterimol/L: 11.9836 
 
 Surface and Volume Properties
  Accessible surface: 371.577  Positive charged surface: 250.228  Negative charged surface: 121.349  Volume: 172.25
  Hydrophobic surface: 267.757  Hydrophilic surface: 103.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.