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AURORAFEINCHEMIE-ZINC01813857

 MMsINC code: MMs00449042
Type: Neutral
Formula: C22H29NO3
SMILES:   O1CCN(CC1)CC(C(O)c1ccc(OCCC)cc1)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-2-14-26-20-10-8-19(9-11-20)22(24)21(18-6-4-3-5-7-18)17-23-12-15-25-16-13-23/h3-11,21-22,24H,2,12-17H2,1H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.478 g/mol  logS: -3.62856  SlogP: 3.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112149  Sterimol/B1: 3.11703  Sterimol/B2: 5.11494  Sterimol/B3: 5.47941
  Sterimol/B4: 5.67346  Sterimol/L: 18.1401 
 
 Surface and Volume Properties
  Accessible surface: 651.679  Positive charged surface: 467.151  Negative charged surface: 184.527  Volume: 370
  Hydrophobic surface: 576.534  Hydrophilic surface: 75.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00449043
AURORAFEINCHEMIE-ZINC01813857