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PUBCHEM-ZINC06068638

 MMsINC code: MMs03521516
Type: Neutral
Formula: C9H10O5
SMILES:   O1C=CC(=O)C(OC(=O)C(O)C)=C1C
InChI:   InChI=1/C9H10O5/c1-5(10)9(12)14-8-6(2)13-4-3-7(8)11/h3-5,10H,1-2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=55.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.174 g/mol  logS: -1.76996  SlogP: 0.2549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516436  Sterimol/B1: 2.28203  Sterimol/B2: 2.62428  Sterimol/B3: 2.93355
  Sterimol/B4: 6.46257  Sterimol/L: 11.9821 
 
 Surface and Volume Properties
  Accessible surface: 381.599  Positive charged surface: 205.08  Negative charged surface: 176.519  Volume: 174.375
  Hydrophobic surface: 249.728  Hydrophilic surface: 131.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.