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PUBCHEM-ZINC04202624

 MMsINC code: MMs03098925
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1CC(CNC1)C(O)=O
InChI:   InChI=1/C6H11NO3/c8-5-1-4(6(9)10)2-7-3-5/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=9.74756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.74213  SlogP: -0.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12299  Sterimol/B1: 2.48185  Sterimol/B2: 2.63933  Sterimol/B3: 3.11596
  Sterimol/B4: 5.04901  Sterimol/L: 10.2523 
 
 Surface and Volume Properties
  Accessible surface: 313.828  Positive charged surface: 236.921  Negative charged surface: 76.9065  Volume: 133.625
  Hydrophobic surface: 142.407  Hydrophilic surface: 171.421
 
 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.