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PUBCHEM-ZINC05188212

 MMsINC code: MMs03221762
Type: Ionized
Formula: C6H8NO3-
SMILES:   O=C1NC(CC1)CC(=O)[O-]
InChI:   InChI=1/C6H9NO3/c8-5-2-1-4(7-5)3-6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.65928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.134 g/mol  logS: -0.13385  SlogP: -1.595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206987  Sterimol/B1: 2.51603  Sterimol/B2: 2.61282  Sterimol/B3: 3.50354
  Sterimol/B4: 4.89944  Sterimol/L: 9.88835 
 
 Surface and Volume Properties
  Accessible surface: 303.212  Positive charged surface: 175.369  Negative charged surface: 127.843  Volume: 127.375
  Hydrophobic surface: 138.773  Hydrophilic surface: 164.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03221761
PUBCHEM-ZINC05188212