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NCID-ZINC06004049

 MMsINC code: MMs02515223
Type: Ionized
Formula: C21H17O10-
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)/p-1/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)=60.0385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.357 g/mol  logS: -3.76281  SlogP: 0.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527816  Sterimol/B1: 3.18908  Sterimol/B2: 4.80917  Sterimol/B3: 5.53333
  Sterimol/B4: 7.80482  Sterimol/L: 18.6571 
 
 Surface and Volume Properties
  Accessible surface: 726.905  Positive charged surface: 382.638  Negative charged surface: 344.267  Volume: 371.875
  Hydrophobic surface: 404.313  Hydrophilic surface: 322.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs02515222
NCID-ZINC06004049