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PUBCHEM-ZINC01529482

 MMsINC code: MMs02812900
Type: Neutral
Formula: C7H8O5
SMILES:   OC1C(O)CC(=CC1=O)C(O)=O
InChI:   InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -0.05882  SlogP: -1.308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222026  Sterimol/B1: 2.4942  Sterimol/B2: 3.14282  Sterimol/B3: 3.74526
  Sterimol/B4: 5.00332  Sterimol/L: 9.8574 
 
 Surface and Volume Properties
  Accessible surface: 327.388  Positive charged surface: 193.95  Negative charged surface: 133.438  Volume: 142
  Hydrophobic surface: 103.178  Hydrophilic surface: 224.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02812901
PUBCHEM-ZINC01529482