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ACROSORGANICS-ZINC01675320

 MMsINC code: MMs00010623
Type: Neutral
Formula: C5H9NO
SMILES:   O=CN1CCCC1
InChI:   InChI=1/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.90645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.10578  SlogP: 0.2386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181728  Sterimol/B1: 2.57249  Sterimol/B2: 2.69767  Sterimol/B3: 3.07782
  Sterimol/B4: 4.14913  Sterimol/L: 8.21917 
 
 Surface and Volume Properties
  Accessible surface: 273.314  Positive charged surface: 219.821  Negative charged surface: 53.4931  Volume: 105.875
  Hydrophobic surface: 210.28  Hydrophilic surface: 63.034
 
 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.