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PUBCHEM-ZINC05438426

 MMsINC code: MMs03269381
Type: Neutral
Formula: C9H10O7
SMILES:   O1C(C=2OC(OC=2C1=O)C(=O)C)C(O)CO
InChI:   InChI=1/C9H10O7/c1-3(11)9-15-6-5(4(12)2-10)14-8(13)7(6)16-9/h4-5,9-10,12H,2H2,1H3/t4-,5+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=87.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.172 g/mol  logS: -0.78939  SlogP: -1.5615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822865  Sterimol/B1: 2.59192  Sterimol/B2: 3.61538  Sterimol/B3: 3.90978
  Sterimol/B4: 5.32351  Sterimol/L: 13.3708 
 
 Surface and Volume Properties
  Accessible surface: 410.041  Positive charged surface: 247.333  Negative charged surface: 162.707  Volume: 184.625
  Hydrophobic surface: 192.687  Hydrophilic surface: 217.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.