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PUBCHEM-ZINC02018527

 MMsINC code: MMs02854159
Type: Neutral
Formula: C18H19NO3
SMILES:   Oc1cc(ccc1O)C(=O)CNC1CCc2c(C1)cccc2
InChI:   InChI=1/C18H19NO3/c20-16-8-6-14(10-17(16)21)18(22)11-19-15-7-5-12-3-1-2-4-13(12)9-15/h1-4,6,8,10,15,19-21H,5,7,9,11H2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -2.94784  SlogP: 2.42754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048062  Sterimol/B1: 3.23549  Sterimol/B2: 3.32933  Sterimol/B3: 3.42693
  Sterimol/B4: 5.69974  Sterimol/L: 17.3762 
 
 Surface and Volume Properties
  Accessible surface: 548.68  Positive charged surface: 341.152  Negative charged surface: 207.528  Volume: 290
  Hydrophobic surface: 404.45  Hydrophilic surface: 144.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02854160
PUBCHEM-ZINC02018527