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PUBCHEM-ZINC05018208

 MMsINC code: MMs03189828
Type: Neutral
Formula: C5H11NO
SMILES:   OC1CCCC1N
InChI:   InChI=1/C5H11NO/c6-4-2-1-3-5(4)7/h4-5,7H,1-3,6H2/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: 0.16649  SlogP: -0.1415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308397  Sterimol/B1: 2.41845  Sterimol/B2: 2.55561  Sterimol/B3: 3.25701
  Sterimol/B4: 5.27221  Sterimol/L: 7.78756 
 
 Surface and Volume Properties
  Accessible surface: 279.449  Positive charged surface: 217.172  Negative charged surface: 62.2767  Volume: 107.125
  Hydrophobic surface: 170.435  Hydrophilic surface: 109.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs03189829
PUBCHEM-ZINC05018208