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ENAMINE-ZINC06552463

 MMsINC code: MMs01672254
Type: Neutral
Formula: C18H24N2O4
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CNCc1cccnc1
InChI:   InChI=1/C18H24N2O4/c1-22-17-6-5-14(8-18(17)23-2)12-24-13-16(21)11-20-10-15-4-3-7-19-9-15/h3-9,16,20-21H,10-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -1.676  SlogP: 2.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063133  Sterimol/B1: 2.10355  Sterimol/B2: 2.66732  Sterimol/B3: 5.41877
  Sterimol/B4: 7.37838  Sterimol/L: 20.2113 
 
 Surface and Volume Properties
  Accessible surface: 668.083  Positive charged surface: 527.771  Negative charged surface: 140.312  Volume: 333
  Hydrophobic surface: 557.695  Hydrophilic surface: 110.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01672255
ENAMINE-ZINC06552463