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PUBCHEM-ZINC02556946

 MMsINC code: MMs02900553
Type: Ionized
Formula: C5H12NO+
SMILES:   O(CCC[NH3+])C=C
InChI:   InChI=1/C5H11NO/c1-2-7-5-3-4-6/h2H,1,3-6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.49242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.157 g/mol  logS: 0.25688  SlogP: -0.2215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0444458  Sterimol/B1: 2.3799  Sterimol/B2: 2.38293  Sterimol/B3: 2.56992
  Sterimol/B4: 3.23829  Sterimol/L: 11.793 
 
 Surface and Volume Properties
  Accessible surface: 318.712  Positive charged surface: 246.258  Negative charged surface: 72.4537  Volume: 119.125
  Hydrophobic surface: 187.747  Hydrophilic surface: 130.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02900552
PUBCHEM-ZINC02556946