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PUBCHEM-ZINC06225576

 MMsINC code: MMs03620594
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCCCC1C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C22H28N2O4/c1-4-15-8-10-18(23-14-15)21(24-12-6-5-7-19(24)22(25)26)17-13-16(27-2)9-11-20(17)28-3/h8-11,13-14,19,21H,4-7,12H2,1-3H3,(H,25,26)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.44545  SlogP: 3.78517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241298  Sterimol/B1: 4.24403  Sterimol/B2: 4.7929  Sterimol/B3: 6.49007
  Sterimol/B4: 6.84965  Sterimol/L: 14.5276 
 
 Surface and Volume Properties
  Accessible surface: 649.602  Positive charged surface: 501.259  Negative charged surface: 148.343  Volume: 378.5
  Hydrophobic surface: 546.757  Hydrophilic surface: 102.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.