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PUBCHEM-ZINC06068636

 MMsINC code: MMs03521514
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-/m1/s1

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Potential Energy
Epot(MMFF94)=55.6792 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: 0.0844211  Sterimol/B1: 2.05598  Sterimol/B2: 3.03097  Sterimol/B3: 3.49755
  Sterimol/B4: 6.61638  Sterimol/L: 11.8548 
 
 Surface and Volume Properties
  Accessible surface: 385.132  Positive charged surface: 214.862  Negative charged surface: 170.27  Volume: 174.5
  Hydrophobic surface: 259.477  Hydrophilic surface: 125.655
 
 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.