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PUBCHEM-ZINC02552966

 MMsINC code: MMs02899902
Type: Neutral
Formula: C27H21IN2O5
SMILES:   Ic1ccccc1C(=O)N\N=C\c1c2c(ccc1OC(=O)c1cc(OC)c(OC)cc1)cccc2
InChI:   InChI=1/C27H21IN2O5/c1-33-24-14-12-18(15-25(24)34-2)27(32)35-23-13-11-17-7-3-4-8-19(17)21(23)16-29-30-26(31)20-9-5-6-10-22(20)28/h3-16H,1-2H3,(H,30,31)/b29-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 580.378 g/mol  logS: -8.62237  SlogP: 5.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11589  Sterimol/B1: 2.10905  Sterimol/B2: 2.32511  Sterimol/B3: 7.38043
  Sterimol/B4: 10.8461  Sterimol/L: 17.7771 
 
 Surface and Volume Properties
  Accessible surface: 732.046  Positive charged surface: 439.705  Negative charged surface: 281.528  Volume: 455.5
  Hydrophobic surface: 650.452  Hydrophilic surface: 81.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.