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ENAMINE-ZINC03425572

 MMsINC code: MMs01434218
Type: Neutral
Formula: C25H23NO5
SMILES:   O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C25H23NO5/c1-17(19-6-4-3-5-7-19)26-24(28)16-30-25(29)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31-18(2)27/h3-15,17H,16H2,1-2H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -6.81419  SlogP: 4.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159655  Sterimol/B1: 2.16852  Sterimol/B2: 2.41818  Sterimol/B3: 5.34238
  Sterimol/B4: 6.65158  Sterimol/L: 25.3641 
 
 Surface and Volume Properties
  Accessible surface: 748.197  Positive charged surface: 405.809  Negative charged surface: 330.555  Volume: 404.875
  Hydrophobic surface: 609.971  Hydrophilic surface: 138.226
 
 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.