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PUBCHEM-ZINC05445573

MMsINC code: MMs03271761

Type: Neutral
Formula: C20H17NO6
SMILES:   Oc1ccc(cc1)C1N(CC(OC)=O)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C20H17NO6/c1-27-15(23)11-21-17(12-7-9-14(22)10-8-12)16(19(25)20(21)26)18(24)13-5-3-2-4-6-13/h2-10,16-17,22H,11H2,1H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.357 g/mol  logS: -3.80716  SlogP: 1.6122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207105  Sterimol/B1: 2.68604  Sterimol/B2: 4.5168  Sterimol/B3: 6.18021
  Sterimol/B4: 6.45097  Sterimol/L: 15.6663 
 
 Surface and Volume Properties
  Accessible surface: 575.62  Positive charged surface: 350.414  Negative charged surface: 225.206  Volume: 330.625
  Hydrophobic surface: 383.105  Hydrophilic surface: 192.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.