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PUBCHEM-ZINC05651046

 MMsINC code: MMs03337319
Type: Neutral
Formula: C25H33NO3
SMILES:   O1CCN(CC1)C(CC(C(OC(=O)C)CC)(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H33NO3/c1-4-24(29-21(3)27)25(22-11-7-5-8-12-22,23-13-9-6-10-14-23)19-20(2)26-15-17-28-18-16-26/h5-14,20,24H,4,15-19H2,1-3H3/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.543 g/mol  logS: -4.59979  SlogP: 4.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358569  Sterimol/B1: 2.48834  Sterimol/B2: 4.9316  Sterimol/B3: 5.28652
  Sterimol/B4: 9.87649  Sterimol/L: 14.2451 
 
 Surface and Volume Properties
  Accessible surface: 613.576  Positive charged surface: 418.04  Negative charged surface: 195.536  Volume: 404.125
  Hydrophobic surface: 542.364  Hydrophilic surface: 71.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03337320
PUBCHEM-ZINC05651046