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NCID-ZINC01621927

 MMsINC code: MMs02269748
Type: Neutral
Formula: C26H23NO4
SMILES:   O=C1C(Cc2ccccc2)(C(OCC)=O)C(N(C1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H23NO4/c1-2-31-25(30)26(18-19-12-6-3-7-13-19)22(20-14-8-4-9-15-20)27(24(29)23(26)28)21-16-10-5-11-17-21/h3-17,22H,2,18H2,1H3/t22-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.92486  SlogP: 4.23127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208184  Sterimol/B1: 2.49666  Sterimol/B2: 2.80756  Sterimol/B3: 6.75625
  Sterimol/B4: 8.06435  Sterimol/L: 15.9188 
 
 Surface and Volume Properties
  Accessible surface: 628.802  Positive charged surface: 359.094  Negative charged surface: 269.708  Volume: 397.375
  Hydrophobic surface: 533.628  Hydrophilic surface: 95.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.