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PUBCHEM-ZINC05789816

 MMsINC code: MMs03386133
Type: Neutral
Formula: C21H23NO4
SMILES:   O1c2c(OCC1CNC(=O)\C=C/c1ccc(OC(C)C)cc1)cccc2
InChI:   InChI=1/C21H23NO4/c1-15(2)25-17-10-7-16(8-11-17)9-12-21(23)22-13-18-14-24-19-5-3-4-6-20(19)26-18/h3-12,15,18H,13-14H2,1-2H3,(H,22,23)/b12-9-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.78557  SlogP: 3.4432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517783  Sterimol/B1: 2.49174  Sterimol/B2: 2.71093  Sterimol/B3: 4.78495
  Sterimol/B4: 7.38913  Sterimol/L: 20.3695 
 
 Surface and Volume Properties
  Accessible surface: 656.144  Positive charged surface: 431.025  Negative charged surface: 225.119  Volume: 348.875
  Hydrophobic surface: 563.185  Hydrophilic surface: 92.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.