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PUBCHEM-ZINC04654772

 MMsINC code: MMs03147362
Type: Ionized
Formula: C5H12NO+
SMILES:   O=CCCCC[NH3+]
InChI:   InChI=1/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.18429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.157 g/mol  logS: 0.42448  SlogP: -0.4025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0868525  Sterimol/B1: 2.43749  Sterimol/B2: 2.60749  Sterimol/B3: 2.62221
  Sterimol/B4: 3.21396  Sterimol/L: 10.9477 
 
 Surface and Volume Properties
  Accessible surface: 306.651  Positive charged surface: 254.261  Negative charged surface: 52.3901  Volume: 117.875
  Hydrophobic surface: 161.803  Hydrophilic surface: 144.848
 
 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:


MMs03147361
PUBCHEM-ZINC04654772