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NCID-ZINC05543737

 MMsINC code: MMs02473088
Type: Neutral
Formula: C5H9NO2
SMILES:   O1CCN(CC)C1=O
InChI:   InChI=1/C5H9NO2/c1-2-6-3-4-8-5(6)7/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.06834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.20999  SlogP: 0.4585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176159  Sterimol/B1: 2.15734  Sterimol/B2: 2.79716  Sterimol/B3: 3.4073
  Sterimol/B4: 4.44462  Sterimol/L: 9.32377 
 
 Surface and Volume Properties
  Accessible surface: 282.882  Positive charged surface: 214.125  Negative charged surface: 68.7575  Volume: 112.375
  Hydrophobic surface: 194.877  Hydrophilic surface: 88.005
 
 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.