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PUBCHEM-ZINC06044594

 MMsINC code: MMs03511023
Type: Neutral
Formula: C20H22N2O4
SMILES:   O1c2cc(ccc2OC1)C(N1CCC(CC1)C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C20H22N2O4/c1-13-2-4-16(21-11-13)19(22-8-6-14(7-9-22)20(23)24)15-3-5-17-18(10-15)26-12-25-17/h2-5,10-11,14,19H,6-9,12H2,1H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -2.33928  SlogP: 3.10022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131221  Sterimol/B1: 2.05  Sterimol/B2: 3.48689  Sterimol/B3: 4.2476
  Sterimol/B4: 11.6926  Sterimol/L: 15.0281 
 
 Surface and Volume Properties
  Accessible surface: 605.508  Positive charged surface: 424.926  Negative charged surface: 180.581  Volume: 334.75
  Hydrophobic surface: 456.212  Hydrophilic surface: 149.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.