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ENAMINE-ZINC05017808

 MMsINC code: MMs01575348
Type: Neutral
Formula: C23H24N2O5
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(OCC(=O)N1CCCC1)=O
InChI:   InChI=1/C23H24N2O5/c1-29-18-11-8-17(9-12-18)10-13-21(26)24-20-7-3-2-6-19(20)23(28)30-16-22(27)25-14-4-5-15-25/h2-3,6-13H,4-5,14-16H2,1H3,(H,24,26)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -4.91176  SlogP: 3.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156101  Sterimol/B1: 2.24401  Sterimol/B2: 2.51537  Sterimol/B3: 3.67865
  Sterimol/B4: 12.3244  Sterimol/L: 19.5036 
 
 Surface and Volume Properties
  Accessible surface: 730.805  Positive charged surface: 485.046  Negative charged surface: 245.758  Volume: 393.5
  Hydrophobic surface: 616.747  Hydrophilic surface: 114.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.