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PUBCHEM-ZINC02524890

 MMsINC code: MMs02893453
Type: Ionized
Formula: C5H11ClN+
SMILES:   ClC1CC[NH2+]CC1
InChI:   InChI=1/C5H10ClN/c6-5-1-3-7-4-2-5/h5,7H,1-4H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.670994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.603 g/mol  logS: -0.65075  SlogP: 0.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316626  Sterimol/B1: 2.37643  Sterimol/B2: 2.57836  Sterimol/B3: 3.06349
  Sterimol/B4: 4.90346  Sterimol/L: 8.84821 
 
 Surface and Volume Properties
  Accessible surface: 290.263  Positive charged surface: 214.629  Negative charged surface: 75.6335  Volume: 119.125
  Hydrophobic surface: 168.797  Hydrophilic surface: 121.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02893452
PUBCHEM-ZINC02524890