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ENAMINE-ZINC03536670

 MMsINC code: MMs01496481
Type: Neutral
Formula: C20H24N2O5
SMILES:   o1cccc1C(=O)Nc1cc(ccc1C)C(OCC(=O)NC(C(C)C)C)=O
InChI:   InChI=1/C20H24N2O5/c1-12(2)14(4)21-18(23)11-27-20(25)15-8-7-13(3)16(10-15)22-19(24)17-6-5-9-26-17/h5-10,12,14H,11H2,1-4H3,(H,21,23)(H,22,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.87917  SlogP: 3.15782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254347  Sterimol/B1: 2.4145  Sterimol/B2: 3.56669  Sterimol/B3: 4.05684
  Sterimol/B4: 8.36904  Sterimol/L: 21.8058 
 
 Surface and Volume Properties
  Accessible surface: 690.698  Positive charged surface: 410.165  Negative charged surface: 280.533  Volume: 361.5
  Hydrophobic surface: 507.247  Hydrophilic surface: 183.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.