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AURORAFEINCHEMIE-ZINC06083138

 MMsINC code: MMs00476729
Type: Neutral
Formula: C22H26N2O5
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(OCC(=O)N1CCCCCC1)=O
InChI:   InChI=1/C22H26N2O5/c25-20(24-12-6-1-2-7-13-24)16-29-22(27)18(15-17-9-4-3-5-10-17)23-21(26)19-11-8-14-28-19/h3-5,8-11,14,18H,1-2,6-7,12-13,15-16H2,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.54262  SlogP: 2.56647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424846  Sterimol/B1: 2.80595  Sterimol/B2: 3.51952  Sterimol/B3: 3.72418
  Sterimol/B4: 9.26813  Sterimol/L: 18.2917 
 
 Surface and Volume Properties
  Accessible surface: 679.191  Positive charged surface: 437.975  Negative charged surface: 241.216  Volume: 381.25
  Hydrophobic surface: 580.945  Hydrophilic surface: 98.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.