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PUBCHEM-ZINC00192915

 MMsINC code: MMs02638098
Type: Neutral
Formula: C22H23NO3
SMILES:   O1CCN(CC1)C(c1c2c(ccc1O)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO3/c1-25-18-9-6-17(7-10-18)22(23-12-14-26-15-13-23)21-19-5-3-2-4-16(19)8-11-20(21)24/h2-11,22,24H,12-15H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -4.88202  SlogP: 4.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262953  Sterimol/B1: 2.16517  Sterimol/B2: 4.55881  Sterimol/B3: 5.03159
  Sterimol/B4: 8.74772  Sterimol/L: 14.586 
 
 Surface and Volume Properties
  Accessible surface: 576.254  Positive charged surface: 406.358  Negative charged surface: 162.506  Volume: 346
  Hydrophobic surface: 532.579  Hydrophilic surface: 43.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02638099
PUBCHEM-ZINC00192915