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PUBCHEM-ZINC06760892

 MMsINC code: MMs03854155
Type: Neutral
Formula: C7H12O5
SMILES:   OC1C(O)C(=CC(O)C1O)CO
InChI:   InChI=1/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=45.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.75791  SlogP: -2.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172882  Sterimol/B1: 2.75982  Sterimol/B2: 3.5058  Sterimol/B3: 3.59422
  Sterimol/B4: 5.56046  Sterimol/L: 9.62946 
 
 Surface and Volume Properties
  Accessible surface: 344.112  Positive charged surface: 254.305  Negative charged surface: 89.8061  Volume: 152
  Hydrophobic surface: 107.697  Hydrophilic surface: 236.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.