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ENAMINE-ZINC07060538

 MMsINC code: MMs01721569
Type: Tautomer
Formula: C21H29NO3
SMILES:   O(CC(O)CN(Cc1ccc(OC)cc1)C)c1c(C)c(ccc1C)C
InChI:   InChI=1/C21H29NO3/c1-15-6-7-16(2)21(17(15)3)25-14-19(23)13-22(4)12-18-8-10-20(24-5)11-9-18/h6-11,19,23H,12-14H2,1-5H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.467 g/mol  logS: -3.74375  SlogP: 3.75856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029042  Sterimol/B1: 2.36332  Sterimol/B2: 3.34518  Sterimol/B3: 3.40056
  Sterimol/B4: 7.11673  Sterimol/L: 20.5881 
 
 Surface and Volume Properties
  Accessible surface: 654.878  Positive charged surface: 462.418  Negative charged surface: 192.46  Volume: 363
  Hydrophobic surface: 599.099  Hydrophilic surface: 55.779
 
 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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Parent related molecule:


MMs01721568
ENAMINE-ZINC07060538