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PUBCHEM-ZINC05134440

 MMsINC code: MMs03209404
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1CCC(NC1)C(O)=O
InChI:   InChI=1/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.29684  SlogP: -0.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212371  Sterimol/B1: 2.30235  Sterimol/B2: 3.17729  Sterimol/B3: 3.29989
  Sterimol/B4: 4.77024  Sterimol/L: 9.93293 
 
 Surface and Volume Properties
  Accessible surface: 312.349  Positive charged surface: 228.227  Negative charged surface: 84.1218  Volume: 133.75
  Hydrophobic surface: 156.297  Hydrophilic surface: 156.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.