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PUBCHEM-ZINC01080962

 MMsINC code: MMs02765905
Type: Ionized
Formula: C21H19O8-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1Oc1cc2OC(=CC(=O)c2cc1)c1ccccc1
InChI:   InChI=1/C21H19O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-9,17-22,24-25H,10H2/q-1/t17-,18-,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.375 g/mol  logS: -4.03244  SlogP: 0.9197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0801745  Sterimol/B1: 2.8742  Sterimol/B2: 4.32799  Sterimol/B3: 4.62214
  Sterimol/B4: 7.6567  Sterimol/L: 17.3437 
 
 Surface and Volume Properties
  Accessible surface: 618.066  Positive charged surface: 347.802  Negative charged surface: 270.264  Volume: 352.625
  Hydrophobic surface: 439.464  Hydrophilic surface: 178.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02765904
PUBCHEM-ZINC01080962