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PUBCHEM-ZINC05222952

 MMsINC code: MMs03225134
Type: Ionized
Formula: C21H17O11-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccccc2)c
1O
InChI:   InChI=1/C21H18O11/c22-9-6-11(8-4-2-1-3-5-8)30-18-13(9)10(23)7-12(14(18)24)31-21-17(27)15(25)16(26)19(32-21)20(28)29/h1-7,15-17,19,21,23-27H,(H,28,29)/p-1/t15-,16+,17+,19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.356 g/mol  logS: -3.69585  SlogP: -1.3497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0806634  Sterimol/B1: 2.82266  Sterimol/B2: 4.70277  Sterimol/B3: 5.24325
  Sterimol/B4: 8.08138  Sterimol/L: 17.834 
 
 Surface and Volume Properties
  Accessible surface: 643.453  Positive charged surface: 346.635  Negative charged surface: 296.818  Volume: 366
  Hydrophobic surface: 341.254  Hydrophilic surface: 302.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03225133
PUBCHEM-ZINC05222952