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ACROSORGANICS-ZINC04789977

 MMsINC code: MMs00018588
Type: Neutral
Formula: C5H11N
SMILES:   NC1CCCC1
InChI:   InChI=1/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.09159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 85.15 g/mol  logS: -0.23782  SlogP: 0.8877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275339  Sterimol/B1: 2.63688  Sterimol/B2: 2.74959  Sterimol/B3: 3.01121
  Sterimol/B4: 4.35523  Sterimol/L: 7.90974 
 
 Surface and Volume Properties
  Accessible surface: 265.975  Positive charged surface: 211.521  Negative charged surface: 54.4535  Volume: 101.875
  Hydrophobic surface: 206.15  Hydrophilic surface: 59.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00018589
ACROSORGANICS-ZINC04789977