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ENAMINE-ZINC06847251

 MMsINC code: MMs01704222
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C)c1cc(ccc1)CNC(=O)C(NC(OCc1ccccc1)=O)C(C)C
InChI:   InChI=1/C21H26N2O4/c1-15(2)19(23-21(25)27-14-16-8-5-4-6-9-16)20(24)22-13-17-10-7-11-18(12-17)26-3/h4-12,15,19H,13-14H2,1-3H3,(H,22,24)(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.32943  SlogP: 3.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397025  Sterimol/B1: 2.56668  Sterimol/B2: 2.58356  Sterimol/B3: 4.86298
  Sterimol/B4: 7.30917  Sterimol/L: 21.846 
 
 Surface and Volume Properties
  Accessible surface: 691.666  Positive charged surface: 456.071  Negative charged surface: 235.595  Volume: 370.625
  Hydrophobic surface: 558.946  Hydrophilic surface: 132.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.