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NCID-ZINC01690808

 MMsINC code: MMs02323025
Type: Ionized
Formula: C9H6O5-2
SMILES:   o1cccc1\C=C(/CC(=O)[O-])\C(=O)[O-]
InChI:   InChI=1/C9H8O5/c10-8(11)5-6(9(12)13)4-7-2-1-3-14-7/h1-4H,5H2,(H,10,11)(H,12,13)/p-2/b6-4+

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Potential Energy
Epot(MMFF94)=39.2499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.142 g/mol  logS: -2.01992  SlogP: -1.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650255  Sterimol/B1: 2.83183  Sterimol/B2: 3.62975  Sterimol/B3: 4.45645
  Sterimol/B4: 4.55516  Sterimol/L: 11.2958 
 
 Surface and Volume Properties
  Accessible surface: 370.406  Positive charged surface: 141.477  Negative charged surface: 228.93  Volume: 165.625
  Hydrophobic surface: 200.13  Hydrophilic surface: 170.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs02323024
NCID-ZINC01690808