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PUBCHEM-ZINC05134582

 MMsINC code: MMs03209564
Type: Neutral
Formula: C6H11NO3
SMILES:   OC1(CCC1N)CC(O)=O
InChI:   InChI=1/C6H11NO3/c7-4-1-2-6(4,10)3-5(8)9/h4,10H,1-3,7H2,(H,8,9)/t4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=25.0052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.158 g/mol  logS: 0.4905  SlogP: -0.6867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24008  Sterimol/B1: 2.27298  Sterimol/B2: 3.34651  Sterimol/B3: 4.06065
  Sterimol/B4: 4.43135  Sterimol/L: 9.5444 
 
 Surface and Volume Properties
  Accessible surface: 314.578  Positive charged surface: 129.929  Negative charged surface: 76.4181  Volume: 133.25
  Hydrophobic surface: 135.085  Hydrophilic surface: 179.493
 
 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.