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FRINTON-ZINC04726868

 MMsINC code: MMs01728107
Type: Neutral
Formula: C5H9NO3
SMILES:   O1CCN(CCO)C1=O
InChI:   InChI=1/C5H9NO3/c7-3-1-6-2-4-9-5(6)8/h7H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.31976  SlogP: -0.5691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209031  Sterimol/B1: 2.25368  Sterimol/B2: 2.79685  Sterimol/B3: 3.28126
  Sterimol/B4: 4.77159  Sterimol/L: 9.32052 
 
 Surface and Volume Properties
  Accessible surface: 297.583  Positive charged surface: 243.825  Negative charged surface: 53.7583  Volume: 120.625
  Hydrophobic surface: 192.906  Hydrophilic surface: 104.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.