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PUBCHEM-ZINC02007904

 MMsINC code: MMs02847327
Type: Neutral
Formula: C13H9NO5
SMILES:   OC(=O)c1cc2c(cc1NC(=O)C(O)=O)cccc2
InChI:   InChI=1/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=78.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.217 g/mol  logS: -3.43009  SlogP: 1.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00660766  Sterimol/B1: 2.32486  Sterimol/B2: 2.40108  Sterimol/B3: 3.79682
  Sterimol/B4: 6.6645  Sterimol/L: 13.863 
 
 Surface and Volume Properties
  Accessible surface: 445.819  Positive charged surface: 230.444  Negative charged surface: 205.357  Volume: 218.25
  Hydrophobic surface: 215.935  Hydrophilic surface: 229.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02847328
PUBCHEM-ZINC02007904