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NCID-ZINC04721973

 MMsINC code: MMs02397342
Type: Neutral
Formula: C20H35NO2
SMILES:   O(CCCC)c1ccc(cc1)CC(O)CNC(CCCCC)C
InChI:   InChI=1/C20H35NO2/c1-4-6-8-9-17(3)21-16-19(22)15-18-10-12-20(13-11-18)23-14-7-5-2/h10-13,17,19,21-22H,4-9,14-16H2,1-3H3/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.505 g/mol  logS: -4.48074  SlogP: 4.32727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448262  Sterimol/B1: 2.38849  Sterimol/B2: 3.19325  Sterimol/B3: 4.67225
  Sterimol/B4: 8.63105  Sterimol/L: 22.2184 
 
 Surface and Volume Properties
  Accessible surface: 702.533  Positive charged surface: 523.654  Negative charged surface: 178.879  Volume: 364.875
  Hydrophobic surface: 584.375  Hydrophilic surface: 118.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02397343
NCID-ZINC04721973