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PUBCHEM-ZINC04654786

 MMsINC code: MMs03147372
Type: Neutral
Formula: C7H7NO4
SMILES:   OC(=O)c1c[nH]c(C(O)=O)c1C
InChI:   InChI=1/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=7.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.136 g/mol  logS: -0.08029  SlogP: 0.71952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158375  Sterimol/B1: 1.969  Sterimol/B2: 2.10023  Sterimol/B3: 2.51195
  Sterimol/B4: 5.99995  Sterimol/L: 11.4478 
 
 Surface and Volume Properties
  Accessible surface: 331.992  Positive charged surface: 189.291  Negative charged surface: 142.701  Volume: 141.5
  Hydrophobic surface: 93.6073  Hydrophilic surface: 238.3847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03147373
PUBCHEM-ZINC04654786