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PUBCHEM-ZINC03646318

 MMsINC code: MMs03032921
Type: Neutral
Formula: C6H7NO3
SMILES:   O=C1NC2(C(C2)C1)C(O)=O
InChI:   InChI=1/C6H7NO3/c8-4-1-3-2-6(3,7-4)5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/t3-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=25.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.126 g/mol  logS: -0.21665  SlogP: -0.6504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228269  Sterimol/B1: 2.52873  Sterimol/B2: 3.56658  Sterimol/B3: 3.81965
  Sterimol/B4: 4.02187  Sterimol/L: 8.99427 
 
 Surface and Volume Properties
  Accessible surface: 301.999  Positive charged surface: 176.761  Negative charged surface: 125.238  Volume: 122.625
  Hydrophobic surface: 111.11  Hydrophilic surface: 190.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03032922
PUBCHEM-ZINC03646318