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CHEMDIV-ZINC06811620

 MMsINC code: MMs01039335
Type: Neutral
Formula: C22H29NO2
SMILES:   O1CCN(CC1)CC(C(O)(CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-2-13-22(24,20-11-7-4-8-12-20)21(19-9-5-3-6-10-19)18-23-14-16-25-17-15-23/h3-12,21,24H,2,13-18H2,1H3/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.0934  SlogP: 4.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209412  Sterimol/B1: 2.42254  Sterimol/B2: 2.55366  Sterimol/B3: 5.25167
  Sterimol/B4: 9.78533  Sterimol/L: 12.648 
 
 Surface and Volume Properties
  Accessible surface: 576.068  Positive charged surface: 425.511  Negative charged surface: 150.558  Volume: 354.75
  Hydrophobic surface: 525.683  Hydrophilic surface: 50.385
 
 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


MMs01039336
CHEMDIV-ZINC06811620