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ENAMINE-ZINC03395403

 MMsINC code: MMs01416593
Type: Neutral
Formula: C20H24N2O5
SMILES:   O=C1N(CC(OCC(=O)Nc2ccc(cc2C)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C20H24N2O5/c1-12-7-8-16(13(2)9-12)21-17(23)11-27-18(24)10-22-19(25)14-5-3-4-6-15(14)20(22)26/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,21,23)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.32804  SlogP: 1.96034  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0271912  Sterimol/B1: 3.10472  Sterimol/B2: 3.61141  Sterimol/B3: 4.12985
  Sterimol/B4: 5.61987  Sterimol/L: 21.2216 
 
 Surface and Volume Properties
  Accessible surface: 666.881  Positive charged surface: 435.341  Negative charged surface: 231.54  Volume: 350.875
  Hydrophobic surface: 514.508  Hydrophilic surface: 152.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.