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PUBCHEM-ZINC06092243

 MMsINC code: MMs03538345
Type: Neutral
Formula: C17H12O6
SMILES:   O1C2=CC(=O)C=3C(Oc4c(C=3O)c(O)ccc4)=C2C2CCOC12
InChI:   InChI=1/C17H12O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-3,6-7,17-18,20H,4-5H2/t7-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=95.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.277 g/mol  logS: -3.63809  SlogP: 2.1672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0473368  Sterimol/B1: 2.4648  Sterimol/B2: 3.2392  Sterimol/B3: 3.44484
  Sterimol/B4: 7.9533  Sterimol/L: 13.8558 
 
 Surface and Volume Properties
  Accessible surface: 485.676  Positive charged surface: 329.216  Negative charged surface: 156.46  Volume: 263.25
  Hydrophobic surface: 339.526  Hydrophilic surface: 146.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.