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ENAMINE-ZINC02624421

 MMsINC code: MMs01257668
Type: Tautomer
Formula: C17H27NO3
SMILES:   O(CC(O)CNCC=C)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C17H27NO3/c1-6-9-18-11-13(19)12-21-16-8-7-14(20-5)10-15(16)17(2,3)4/h6-8,10,13,18-19H,1,9,11-12H2,2-5H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -3.2524  SlogP: 2.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495254  Sterimol/B1: 2.56899  Sterimol/B2: 3.51625  Sterimol/B3: 3.74303
  Sterimol/B4: 8.05281  Sterimol/L: 18.1201 
 
 Surface and Volume Properties
  Accessible surface: 595.044  Positive charged surface: 422.488  Negative charged surface: 172.555  Volume: 314.5
  Hydrophobic surface: 419.527  Hydrophilic surface: 175.517
 
 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:


MMs01257667
ENAMINE-ZINC02624421