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PUBCHEM-ZINC05732715

 MMsINC code: MMs03363966
Type: Neutral
Formula: C20H17NO5
SMILES:   O1c2cc(ccc2OC1)\C=C\C(OCC(=O)N1CCc2c1cccc2)=O
InChI:   InChI=1/C20H17NO5/c22-19(21-10-9-15-3-1-2-4-16(15)21)12-24-20(23)8-6-14-5-7-17-18(11-14)26-13-25-17/h1-8,11H,9-10,12-13H2/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -4.30184  SlogP: 2.56097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00548039  Sterimol/B1: 2.4144  Sterimol/B2: 2.54762  Sterimol/B3: 2.79812
  Sterimol/B4: 6.72272  Sterimol/L: 20.6409 
 
 Surface and Volume Properties
  Accessible surface: 609.619  Positive charged surface: 367.902  Negative charged surface: 241.716  Volume: 323
  Hydrophobic surface: 472.425  Hydrophilic surface: 137.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.