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NCID-ZINC05759703

 MMsINC code: MMs02495611
Type: Neutral
Formula: C23H18O8
SMILES:   O1c2cc(O)c3c(Oc4c(cccc4)C3=O)c2OC(CO)C1c1cc(O)c(OC)cc1
InChI:   InChI=1/C23H18O8/c1-28-16-7-6-11(8-13(16)25)21-18(10-24)31-22-17(30-21)9-14(26)19-20(27)12-4-2-3-5-15(12)29-23(19)22/h2-9,18,21,24-26H,10H2,1H3/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.389 g/mol  logS: -5.14808  SlogP: 3.412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361852  Sterimol/B1: 2.46391  Sterimol/B2: 4.82942  Sterimol/B3: 4.93457
  Sterimol/B4: 6.40862  Sterimol/L: 20.0915 
 
 Surface and Volume Properties
  Accessible surface: 660.76  Positive charged surface: 441.774  Negative charged surface: 218.985  Volume: 365.25
  Hydrophobic surface: 465.649  Hydrophilic surface: 195.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.