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PUBCHEM-ZINC05438424

 MMsINC code: MMs03269380
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)=89.1318 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: 0.0524924  Sterimol/B1: 2.90248  Sterimol/B2: 3.24506  Sterimol/B3: 3.62924
  Sterimol/B4: 5.31102  Sterimol/L: 13.8118 
 
 Surface and Volume Properties
  Accessible surface: 413.449  Positive charged surface: 252.615  Negative charged surface: 160.834  Volume: 184.25
  Hydrophobic surface: 188.697  Hydrophilic surface: 224.752
 
 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.