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ASINEX-ZINC03276936

 MMsINC code: MMs00288465
Type: Neutral
Formula: C9H16ClNO
SMILES:   ClCC(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C9H16ClNO/c1-7-3-8(2)6-11(5-7)9(12)4-10/h7-8H,3-6H2,1-2H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.686 g/mol  logS: -1.58009  SlogP: 1.7297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133089  Sterimol/B1: 1.99169  Sterimol/B2: 2.87844  Sterimol/B3: 3.11002
  Sterimol/B4: 7.10368  Sterimol/L: 11.7364 
 
 Surface and Volume Properties
  Accessible surface: 391.818  Positive charged surface: 253.002  Negative charged surface: 138.816  Volume: 188
  Hydrophobic surface: 246.484  Hydrophilic surface: 145.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.