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NCID-ZINC04721974

 MMsINC code: MMs02397344
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1342 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: 0.0263049  Sterimol/B1: 2.42725  Sterimol/B2: 2.91174  Sterimol/B3: 3.71744
  Sterimol/B4: 9.62032  Sterimol/L: 20.4747 
 
 Surface and Volume Properties
  Accessible surface: 700.975  Positive charged surface: 523.024  Negative charged surface: 177.951  Volume: 364
  Hydrophobic surface: 588.251  Hydrophilic surface: 112.724
 
 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


MMs02397345
NCID-ZINC04721974