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COMGENEX-ZINC06676043

 MMsINC code: MMs01178403
Type: Neutral
Formula: C24H25NO4
SMILES:   o1cc(cc1)CN(C(=O)c1ccccc1C(OC)=O)C(CCc1ccccc1)C
InChI:   InChI=1/C24H25NO4/c1-18(12-13-19-8-4-3-5-9-19)25(16-20-14-15-29-17-20)23(26)21-10-6-7-11-22(21)24(27)28-2/h3-11,14-15,17-18H,12-13,16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -5.53165  SlogP: 4.99627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175693  Sterimol/B1: 2.26307  Sterimol/B2: 4.21468  Sterimol/B3: 5.32567
  Sterimol/B4: 8.7103  Sterimol/L: 17.475 
 
 Surface and Volume Properties
  Accessible surface: 648.438  Positive charged surface: 379.806  Negative charged surface: 268.632  Volume: 388.625
  Hydrophobic surface: 578.854  Hydrophilic surface: 69.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.