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CHEMBRIDGE-ZINC02701443

 MMsINC code: MMs00713583
Type: Neutral
Formula: C21H24ClN2O5P
SMILES:   Clc1c(Nc2ccc(OC)cc2)c2cc(OC)ccc2nc1P(OCC)(OCC)=O
InChI:   InChI=1/C21H24ClN2O5P/c1-5-28-30(25,29-6-2)21-19(22)20(23-14-7-9-15(26-3)10-8-14)17-13-16(27-4)11-12-18(17)24-21/h7-13H,5-6H2,1-4H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.859 g/mol  logS: -5.44483  SlogP: 4.4702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089503  Sterimol/B1: 2.4327  Sterimol/B2: 5.47547  Sterimol/B3: 6.59067
  Sterimol/B4: 7.56079  Sterimol/L: 16.8803 
 
 Surface and Volume Properties
  Accessible surface: 728.48  Positive charged surface: 495.15  Negative charged surface: 230.265  Volume: 403.75
  Hydrophobic surface: 595.232  Hydrophilic surface: 133.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.