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PUBCHEM-ZINC06344200

 MMsINC code: MMs03677810
Type: Neutral
Formula: C22H30N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CCCC1=O)CC(=O)N(Cc1ccccc1)CCO
InChI:   InChI=1/C22H30N2O5/c25-14-13-24(17-18-8-4-3-5-9-18)20(26)16-19-10-6-1-2-7-11-21(27)29-15-12-23-22(19)28/h1,3-6,8-9,19,25H,2,7,10-17H2,(H,23,28)/b6-1+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -2.25726  SlogP: 2.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203707  Sterimol/B1: 3.29054  Sterimol/B2: 4.28409  Sterimol/B3: 4.74327
  Sterimol/B4: 7.87234  Sterimol/L: 14.6803 
 
 Surface and Volume Properties
  Accessible surface: 637.584  Positive charged surface: 476.43  Negative charged surface: 161.154  Volume: 394.5
  Hydrophobic surface: 518.264  Hydrophilic surface: 119.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.