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ENAMINE-ZINC05442915

 MMsINC code: MMs01612816
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1c(OC)cc(cc1OC)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C21H25NO4/c1-24-18-11-14(12-19(25-2)21(18)26-3)13-20(23)22-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,11-12,17H,6,8,10,13H2,1-3H3,(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.41238  SlogP: 3.54414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454645  Sterimol/B1: 2.47752  Sterimol/B2: 3.3334  Sterimol/B3: 3.38363
  Sterimol/B4: 9.1362  Sterimol/L: 16.9885 
 
 Surface and Volume Properties
  Accessible surface: 636.821  Positive charged surface: 498.866  Negative charged surface: 137.955  Volume: 350.5
  Hydrophobic surface: 581.879  Hydrophilic surface: 54.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.