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NCID-ZINC01598089

 MMsINC code: MMs02251771
Type: Ionized
Formula: C5H12ClN2O+
SMILES:   ClCCNC(=O)C([NH3+])C
InChI:   InChI=1/C5H11ClN2O/c1-4(7)5(9)8-3-2-6/h4H,2-3,7H2,1H3,(H,8,9)/p+1/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.617 g/mol  logS: -0.52257  SlogP: -1.0282  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138864  Sterimol/B1: 2.23079  Sterimol/B2: 2.77861  Sterimol/B3: 3.22597
  Sterimol/B4: 4.5775  Sterimol/L: 11.4742 
 
 Surface and Volume Properties
  Accessible surface: 349.432  Positive charged surface: 236.574  Negative charged surface: 112.858  Volume: 143.875
  Hydrophobic surface: 147.571  Hydrophilic surface: 201.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02251770
NCID-ZINC01598089