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NCID-ZINC01753034

 MMsINC code: MMs02363006
Type: Neutral
Formula: C27H22N2O5
SMILES:   O(C(=O)Nc1ccc(cc1)C(OCC)=O)c1cc2c(cc1C(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C27H22N2O5/c1-2-33-26(31)18-12-14-22(15-13-18)29-27(32)34-24-17-20-9-7-6-8-19(20)16-23(24)25(30)28-21-10-4-3-5-11-21/h3-17H,2H2,1H3,(H,28,30)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.482 g/mol  logS: -7.95293  SlogP: 5.8797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649703  Sterimol/B1: 3.28183  Sterimol/B2: 4.56006  Sterimol/B3: 6.36443
  Sterimol/B4: 8.58782  Sterimol/L: 20.6781 
 
 Surface and Volume Properties
  Accessible surface: 780.858  Positive charged surface: 446.872  Negative charged surface: 322.594  Volume: 426
  Hydrophobic surface: 652.952  Hydrophilic surface: 127.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.