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ACROSORGANICS-ZINC03860621

 MMsINC code: MMs00015495
Type: Neutral
Formula: C5H9NO
SMILES:   O=C1N(CCC1)C
InChI:   InChI=1/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.09198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: 0.11035  SlogP: 0.2386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149012  Sterimol/B1: 2.71628  Sterimol/B2: 2.7274  Sterimol/B3: 3.40109
  Sterimol/B4: 4.04431  Sterimol/L: 7.95196 
 
 Surface and Volume Properties
  Accessible surface: 273.762  Positive charged surface: 219.813  Negative charged surface: 53.9498  Volume: 106.125
  Hydrophobic surface: 227.837  Hydrophilic surface: 45.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.