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ENAMINE-ZINC05559851

 MMsINC code: MMs01622931
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CC(O)CN1CCCCC1C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H31NO2/c1-14(2)18-9-8-15(3)11-19(18)22-13-17(21)12-20-10-6-5-7-16(20)4/h8-9,11,14,16-17,21H,5-7,10,12-13H2,1-4H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -3.8768  SlogP: 3.73252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701625  Sterimol/B1: 2.01393  Sterimol/B2: 2.81954  Sterimol/B3: 4.60457
  Sterimol/B4: 9.00675  Sterimol/L: 16.0421 
 
 Surface and Volume Properties
  Accessible surface: 624.141  Positive charged surface: 455.836  Negative charged surface: 168.304  Volume: 334.625
  Hydrophobic surface: 523.63  Hydrophilic surface: 100.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01622932
ENAMINE-ZINC05559851