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ENAMINE-ZINC06601231

 MMsINC code: MMs01682945
Type: Neutral
Formula: C20H22N2O5
SMILES:   O=C1N(CC(OCC(=O)NCc2ccc(cc2)C)=O)C(=O)C2C1CC=CC2
InChI:   InChI=1/C20H22N2O5/c1-13-6-8-14(9-7-13)10-21-17(23)12-27-18(24)11-22-19(25)15-4-2-3-5-16(15)20(22)26/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,21,23)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -2.94729  SlogP: 1.37202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0408064  Sterimol/B1: 2.23419  Sterimol/B2: 3.74073  Sterimol/B3: 4.37767
  Sterimol/B4: 6.34689  Sterimol/L: 21.5789 
 
 Surface and Volume Properties
  Accessible surface: 671.107  Positive charged surface: 422.701  Negative charged surface: 248.406  Volume: 348.75
  Hydrophobic surface: 469.088  Hydrophilic surface: 202.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.