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PUBCHEM-ZINC05282918

 MMsINC code: MMs03231407
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1(CCNCC1)C(O)=O
InChI:   InChI=1/C6H11NO3/c8-5(9)6(10)1-3-7-4-2-6/h7,10H,1-4H2,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.29684  SlogP: -0.8145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271982  Sterimol/B1: 2.3482  Sterimol/B2: 3.00087  Sterimol/B3: 3.45859
  Sterimol/B4: 5.01177  Sterimol/L: 9.46302 
 
 Surface and Volume Properties
  Accessible surface: 309.483  Positive charged surface: 233.06  Negative charged surface: 76.4232  Volume: 132.75
  Hydrophobic surface: 161.299  Hydrophilic surface: 148.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.