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ENAMINE-ZINC06941028

 MMsINC code: MMs01715017
Type: Tautomer
Formula: C19H33NO3
SMILES:   O(CC(O)CNC(CC)CC)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C19H33NO3/c1-7-14(8-2)20-12-15(21)13-23-18-10-9-16(22-6)11-17(18)19(3,4)5/h9-11,14-15,20-21H,7-8,12-13H2,1-6H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.477 g/mol  logS: -3.81413  SlogP: 3.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064693  Sterimol/B1: 2.15102  Sterimol/B2: 4.09149  Sterimol/B3: 5.82926
  Sterimol/B4: 6.70251  Sterimol/L: 17.2557 
 
 Surface and Volume Properties
  Accessible surface: 640.726  Positive charged surface: 471.74  Negative charged surface: 168.986  Volume: 353.375
  Hydrophobic surface: 494.305  Hydrophilic surface: 146.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01715016
ENAMINE-ZINC06941028