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PUBCHEM-ZINC06093703

MMsINC code: MMs03539883

Type: Neutral
Formula: C11H10O5
SMILES:   O1C=C(C=2C(C(=O)C=CC=2)=C1O)C(O)CO
InChI:   InChI=1/C11H10O5/c12-4-9(14)7-5-16-11(15)10-6(7)2-1-3-8(10)13/h1-3,5,9,12,14-15H,4H2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=75.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.196 g/mol  logS: -1.7044  SlogP: 0.0886  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621443  Sterimol/B1: 2.55199  Sterimol/B2: 2.69884  Sterimol/B3: 3.15112
  Sterimol/B4: 6.97954  Sterimol/L: 11.3992 
 
 Surface and Volume Properties
  Accessible surface: 391.492  Positive charged surface: 225.682  Negative charged surface: 161.249  Volume: 192.375
  Hydrophobic surface: 214.956  Hydrophilic surface: 176.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.