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NCID-ZINC05432439

 MMsINC code: MMs02461365
Type: Neutral
Formula: C25H18O12
SMILES:   O1C(=Cc2c(C1=O)c(O)c1OC3(Oc4c(C3O)c(O)c3c(C(=O)C(OC)=CC3=O)c
4O)C(O)Cc1c2)C
InChI:   InChI=1/C25H18O12/c1-7-3-8-4-9-5-12(27)25(36-21(9)19(30)13(8)24(33)35-7)23(32)16-18(29)14-10(26)6-11(34-2)17(28)15(14)20(31)22(16)37-25/h3-4,6,12,23,27,29-32H,5H2,1-2H3/t12-,23-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.407 g/mol  logS: -4.90524  SlogP: 1.45747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870752  Sterimol/B1: 2.27303  Sterimol/B2: 4.38996  Sterimol/B3: 4.59333
  Sterimol/B4: 8.32826  Sterimol/L: 20.0302 
 
 Surface and Volume Properties
  Accessible surface: 704.196  Positive charged surface: 459.452  Negative charged surface: 244.744  Volume: 409.5
  Hydrophobic surface: 371.46  Hydrophilic surface: 332.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.