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NCID-ZINC01616010

 MMsINC code: MMs02265607
Type: Neutral
Formula: C5H9NO
SMILES:   O1CCCCC1=N
InChI:   InChI=1/C5H9NO/c6-5-3-1-2-4-7-5/h6H,1-4H2/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.09182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.63377  SlogP: 1.16417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223146  Sterimol/B1: 2.40781  Sterimol/B2: 2.5537  Sterimol/B3: 3.21413
  Sterimol/B4: 4.79085  Sterimol/L: 8.37606 
 
 Surface and Volume Properties
  Accessible surface: 266.25  Positive charged surface: 203.015  Negative charged surface: 63.235  Volume: 104.5
  Hydrophobic surface: 188.586  Hydrophilic surface: 77.664
 
 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: no related molecules available.