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ASINEX-ZINC04487622

 MMsINC code: MMs00341237
Type: Neutral
Formula: C8H14ClNO
SMILES:   ClCC(=O)N1CCCCC1C
InChI:   InChI=1/C8H14ClNO/c1-7-4-2-3-5-10(7)8(11)6-9/h7H,2-6H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.659 g/mol  logS: -1.50376  SlogP: 1.6262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164027  Sterimol/B1: 2.23369  Sterimol/B2: 2.97023  Sterimol/B3: 3.00038
  Sterimol/B4: 6.6268  Sterimol/L: 11.0026 
 
 Surface and Volume Properties
  Accessible surface: 356.225  Positive charged surface: 237.359  Negative charged surface: 118.866  Volume: 169.375
  Hydrophobic surface: 249.853  Hydrophilic surface: 106.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.