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PUBCHEM-ZINC06379300

 MMsINC code: MMs03692547
Type: Neutral
Formula: C20H22N2O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC=O)C(=O)NCC(OC)=O
InChI:   InChI=1/C20H22N2O5/c1-26-19(24)12-21-20(25)18(22-14-23)11-15-7-9-17(10-8-15)27-13-16-5-3-2-4-6-16/h2-10,14,18H,11-13H2,1H3,(H,21,25)(H,22,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.88778  SlogP: 1.47827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329328  Sterimol/B1: 2.00227  Sterimol/B2: 3.48939  Sterimol/B3: 3.8784
  Sterimol/B4: 8.97511  Sterimol/L: 22.0244 
 
 Surface and Volume Properties
  Accessible surface: 673.362  Positive charged surface: 444.779  Negative charged surface: 228.583  Volume: 354.75
  Hydrophobic surface: 521.003  Hydrophilic surface: 152.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.