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PUBCHEM-ZINC02001062

 MMsINC code: MMs02843357
Type: Neutral
Formula: C12H10O6
SMILES:   O1C2C(C=CC(OC(=O)C)=C2)C(=O)C=C1C(O)=O
InChI:   InChI=1/C12H10O6/c1-6(13)17-7-2-3-8-9(14)5-11(12(15)16)18-10(8)4-7/h2-5,8,10H,1H3,(H,15,16)/t8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=48.3346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.206 g/mol  logS: -1.96531  SlogP: 0.5558  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401587  Sterimol/B1: 2.72118  Sterimol/B2: 3.35323  Sterimol/B3: 3.52106
  Sterimol/B4: 5.44631  Sterimol/L: 14.7478 
 
 Surface and Volume Properties
  Accessible surface: 442.915  Positive charged surface: 245.669  Negative charged surface: 197.246  Volume: 211.5
  Hydrophobic surface: 225.546  Hydrophilic surface: 217.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02843358
PUBCHEM-ZINC02001062