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NCID-ZINC01664781

 MMsINC code: MMs02300967
Type: Neutral
Formula: C24H22O6
SMILES:   Oc1ccc(cc1)CC(C(O)=O)c1ccc(cc1)C(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C24H22O6/c25-19-9-1-15(2-10-19)13-21(23(27)28)17-5-7-18(8-6-17)22(24(29)30)14-16-3-11-20(26)12-4-16/h1-12,21-22,25-26H,13-14H2,(H,27,28)(H,29,30)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.434 g/mol  logS: -4.13058  SlogP: 3.91954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760857  Sterimol/B1: 2.58727  Sterimol/B2: 4.67911  Sterimol/B3: 4.78195
  Sterimol/B4: 7.8334  Sterimol/L: 17.9788 
 
 Surface and Volume Properties
  Accessible surface: 660.741  Positive charged surface: 400.161  Negative charged surface: 260.58  Volume: 379.625
  Hydrophobic surface: 410.849  Hydrophilic surface: 249.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02300968
NCID-ZINC01664781