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PUBCHEM-ZINC06794778

 MMsINC code: MMs03862459
Type: Neutral
Formula: C20H22N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(NC(=O)C(C)c1ccccc1)CO
InChI:   InChI=1/C20H22N2O5/c1-13(15-5-3-2-4-6-15)19(24)22-16(11-23)20(25)21-10-14-7-8-17-18(9-14)27-12-26-17/h2-9,13,16,23H,10-12H2,1H3,(H,21,25)(H,22,24)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.48728  SlogP: 1.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558552  Sterimol/B1: 2.5905  Sterimol/B2: 3.00147  Sterimol/B3: 4.88371
  Sterimol/B4: 6.17278  Sterimol/L: 19.8708 
 
 Surface and Volume Properties
  Accessible surface: 660.833  Positive charged surface: 431.439  Negative charged surface: 229.394  Volume: 350.5
  Hydrophobic surface: 470.881  Hydrophilic surface: 189.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.