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PUBCHEM-ZINC02014580

 MMsINC code: MMs02851182
Type: Neutral
Formula: C18H21NO2
SMILES:   o1c2c(c3c1cccc3)C(=O)C(CC2)CN1CCCCC1
InChI:   InChI=1/C18H21NO2/c20-18-13(12-19-10-4-1-5-11-19)8-9-16-17(18)14-6-2-3-7-15(14)21-16/h2-3,6-7,13H,1,4-5,8-12H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -4.0822  SlogP: 3.66377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579683  Sterimol/B1: 2.47203  Sterimol/B2: 3.59077  Sterimol/B3: 3.83254
  Sterimol/B4: 5.89866  Sterimol/L: 16.8114 
 
 Surface and Volume Properties
  Accessible surface: 519.435  Positive charged surface: 362.385  Negative charged surface: 151.834  Volume: 285.125
  Hydrophobic surface: 477.614  Hydrophilic surface: 41.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02851183
PUBCHEM-ZINC02014580