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PUBCHEM-ZINC02563296

 MMsINC code: MMs02901596
Type: Ionized
Formula: C5H14NO+
SMILES:   O(CC([NH3+])CC)C
InChI:   InChI=1/C5H13NO/c1-3-5(6)4-7-2/h5H,3-4,6H2,1-2H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: 0.07087  SlogP: -0.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966222  Sterimol/B1: 2.7602  Sterimol/B2: 2.99536  Sterimol/B3: 3.08629
  Sterimol/B4: 3.57578  Sterimol/L: 10.6775 
 
 Surface and Volume Properties
  Accessible surface: 313.922  Positive charged surface: 283.044  Negative charged surface: 30.8777  Volume: 124.875
  Hydrophobic surface: 232.037  Hydrophilic surface: 81.885
 
 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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Parent related molecule:


MMs02901595
PUBCHEM-ZINC02563296