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ENAMINE-ZINC03504418

 MMsINC code: MMs01478788
Type: Neutral
Formula: C26H23NO4
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C26H23NO4/c28-24(27-23-16-8-12-18-9-4-5-13-20(18)23)17-31-26(30)22-15-7-6-14-21(22)25(29)19-10-2-1-3-11-19/h1-7,9-11,13-15,23H,8,12,16-17H2,(H,27,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -6.68075  SlogP: 4.36367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117063  Sterimol/B1: 2.48101  Sterimol/B2: 4.80079  Sterimol/B3: 4.82794
  Sterimol/B4: 9.65013  Sterimol/L: 17.2084 
 
 Surface and Volume Properties
  Accessible surface: 706.409  Positive charged surface: 418.118  Negative charged surface: 288.291  Volume: 398.75
  Hydrophobic surface: 619.277  Hydrophilic surface: 87.132
 
 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.