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PUBCHEM-ZINC06018743

 MMsINC code: MMs03494319
Type: Neutral
Formula: C17H14O6
SMILES:   O1C2c3c(OCC2(O)c2c1cc1OCOc1c2)cc(OC)cc3
InChI:   InChI=1/C17H14O6/c1-19-9-2-3-10-12(4-9)20-7-17(18)11-5-14-15(22-8-21-14)6-13(11)23-16(10)17/h2-6,16,18H,7-8H2,1H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.293 g/mol  logS: -3.32772  SlogP: 2.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459958  Sterimol/B1: 2.80198  Sterimol/B2: 3.58512  Sterimol/B3: 3.99955
  Sterimol/B4: 4.90552  Sterimol/L: 17.5699 
 
 Surface and Volume Properties
  Accessible surface: 516.917  Positive charged surface: 353.774  Negative charged surface: 163.143  Volume: 272
  Hydrophobic surface: 394.815  Hydrophilic surface: 122.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.