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CHEMBRIDGE-ZINC01120665

MMsINC code: MMs00664405

Type: Neutral
Formula: C22H18O5
SMILES:   O1C(C)=C(C(OC(C(=O)c2ccccc2)c2ccccc2)=O)C(=CC1=O)C
InChI:   InChI=1/C22H18O5/c1-14-13-18(23)26-15(2)19(14)22(25)27-21(17-11-7-4-8-12-17)20(24)16-9-5-3-6-10-16/h3-13,21H,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.381 g/mol  logS: -6.16762  SlogP: 4.0264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210933  Sterimol/B1: 2.76389  Sterimol/B2: 3.04786  Sterimol/B3: 6.5315
  Sterimol/B4: 7.67919  Sterimol/L: 16.6561 
 
 Surface and Volume Properties
  Accessible surface: 603.031  Positive charged surface: 309.205  Negative charged surface: 293.826  Volume: 343.375
  Hydrophobic surface: 500.873  Hydrophilic surface: 102.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.