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PUBCHEM-ZINC05426238

 MMsINC code: MMs03266927
Type: Ionized
Formula: C6H11ClNO+
SMILES:   ClCC(=O)C1[NH2+]CCC1
InChI:   InChI=1/C6H10ClNO/c7-4-6(9)5-2-1-3-8-5/h5,8H,1-4H2/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.613 g/mol  logS: -0.9821  SlogP: -0.4799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226262  Sterimol/B1: 2.35278  Sterimol/B2: 2.50965  Sterimol/B3: 3.94357
  Sterimol/B4: 4.23237  Sterimol/L: 9.57049 
 
 Surface and Volume Properties
  Accessible surface: 319.751  Positive charged surface: 212.825  Negative charged surface: 106.926  Volume: 140.125
  Hydrophobic surface: 177.538  Hydrophilic surface: 142.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs03266926
PUBCHEM-ZINC05426238