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NCID-ZINC06004049

 MMsINC code: MMs02515222
Type: Neutral
Formula: C21H18O10
SMILES:   Oc1cc(ccc1O)\C=C\C(OC(C(O)=O)COC(=O)\C=C\c1cc(O)c(O)cc1)=O
InChI:   InChI=1/C21H18O10/c22-14-5-1-12(9-16(14)24)3-7-19(26)30-11-18(21(28)29)31-20(27)8-4-13-2-6-15(23)17(25)10-13/h1-10,18,22-25H,11H2,(H,28,29)/b7-3+,8-4+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.365 g/mol  logS: -3.50236  SlogP: 1.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350863  Sterimol/B1: 3.1372  Sterimol/B2: 4.41785  Sterimol/B3: 4.54997
  Sterimol/B4: 7.41729  Sterimol/L: 21.7284 
 
 Surface and Volume Properties
  Accessible surface: 736.075  Positive charged surface: 406.226  Negative charged surface: 329.849  Volume: 369.875
  Hydrophobic surface: 385.681  Hydrophilic surface: 350.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02515223
NCID-ZINC06004049