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NCID-ZINC01617526

MMsINC code: MMs02266671

Type: Neutral
Formula: C23H16O6
SMILES:   Oc1c2c(cccc2)c(cc1C(O)=O)Cc1cc(C(O)=O)c(O)c2c1cccc2
InChI:   InChI=1/C23H16O6/c24-20-16-7-3-1-5-14(16)12(10-18(20)22(26)27)9-13-11-19(23(28)29)21(25)17-8-4-2-6-15(13)17/h1-8,10-11,24-25H,9H2,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.375 g/mol  logS: -6.47192  SlogP: 4.39137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125549  Sterimol/B1: 2.77813  Sterimol/B2: 3.68449  Sterimol/B3: 3.87925
  Sterimol/B4: 9.52936  Sterimol/L: 13.1126 
 
 Surface and Volume Properties
  Accessible surface: 581.454  Positive charged surface: 328.149  Negative charged surface: 234.744  Volume: 343.625
  Hydrophobic surface: 336.636  Hydrophilic surface: 244.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02266672
NCID-ZINC01617526