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PUBCHEM-ZINC01090536

 MMsINC code: MMs02767649
Type: Neutral
Formula: C5H9NO
SMILES:   O=C(N)C1CCC1
InChI:   InChI=1/C5H9NO/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.78125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.69318  SlogP: 0.2718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258539  Sterimol/B1: 2.38369  Sterimol/B2: 3.33203  Sterimol/B3: 3.34635
  Sterimol/B4: 3.88947  Sterimol/L: 8.57074 
 
 Surface and Volume Properties
  Accessible surface: 268.735  Positive charged surface: 65.2439  Negative charged surface: 36.8407  Volume: 103.375
  Hydrophobic surface: 168.058  Hydrophilic surface: 100.677
 
 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.