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NCID-ZINC01634144

 MMsINC code: MMs02278198
Type: Neutral
Formula: C5H9NO
SMILES:   O=C1CCCC1N
InChI:   InChI=1/C5H9NO/c6-4-2-1-3-5(4)7/h4H,1-3,6H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.04755  SlogP: 0.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214341  Sterimol/B1: 2.75252  Sterimol/B2: 2.88311  Sterimol/B3: 3.02752
  Sterimol/B4: 4.7757  Sterimol/L: 7.72103 
 
 Surface and Volume Properties
  Accessible surface: 271.26  Positive charged surface: 194.745  Negative charged surface: 76.5153  Volume: 103.375
  Hydrophobic surface: 164.115  Hydrophilic surface: 107.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.