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PUBCHEM-ZINC02386830

 MMsINC code: MMs02886562
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1CC(NC1)CC(O)=O
InChI:   InChI=1/C6H11NO3/c8-5-1-4(7-3-5)2-6(9)10/h4-5,7-8H,1-3H2,(H,9,10)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=12.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.61669  SlogP: -0.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112858  Sterimol/B1: 2.20568  Sterimol/B2: 2.82272  Sterimol/B3: 2.94423
  Sterimol/B4: 4.46783  Sterimol/L: 10.8847 
 
 Surface and Volume Properties
  Accessible surface: 323.798  Positive charged surface: 241.012  Negative charged surface: 82.7864  Volume: 133.75
  Hydrophobic surface: 159.282  Hydrophilic surface: 164.516
 
 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.