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PUBCHEM-ZINC02542979

 MMsINC code: MMs02897141
Type: Neutral
Formula: C27H22N2O5
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc(cc1)\C=N\NC(=O)c1cc2c(cc1O)cccc2
InChI:   InChI=1/C27H22N2O5/c1-2-33-22-13-9-19(10-14-22)27(32)34-23-11-7-18(8-12-23)17-28-29-26(31)24-15-20-5-3-4-6-21(20)16-25(24)30/h3-17,30H,2H2,1H3,(H,29,31)/b28-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.482 g/mol  logS: -7.54573  SlogP: 4.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118288  Sterimol/B1: 2.67895  Sterimol/B2: 4.30512  Sterimol/B3: 4.39899
  Sterimol/B4: 5.19867  Sterimol/L: 27.5697 
 
 Surface and Volume Properties
  Accessible surface: 796.981  Positive charged surface: 462.343  Negative charged surface: 324.025  Volume: 428.125
  Hydrophobic surface: 623.307  Hydrophilic surface: 173.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.