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PUBCHEM-ZINC04098932

 MMsINC code: MMs03091350
Type: Neutral
Formula: C20H18O7
SMILES:   O1C(C2C(C(OC2)c2cc(OC)c(O)cc2)C1=O)c1cc2OCOc2cc1
InChI:   InChI=1/C20H18O7/c1-23-15-6-11(2-4-13(15)21)19-17-12(8-24-19)18(27-20(17)22)10-3-5-14-16(7-10)26-9-25-14/h2-7,12,17-19,21H,8-9H2,1H3/t12-,17-,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.357 g/mol  logS: -3.45117  SlogP: 2.9223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893409  Sterimol/B1: 3.29458  Sterimol/B2: 3.39655  Sterimol/B3: 5.58402
  Sterimol/B4: 6.39698  Sterimol/L: 18.1994 
 
 Surface and Volume Properties
  Accessible surface: 596.795  Positive charged surface: 408.849  Negative charged surface: 187.945  Volume: 326.375
  Hydrophobic surface: 418.622  Hydrophilic surface: 178.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.