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PUBCHEM-ZINC06268854

 MMsINC code: MMs03649663
Type: Neutral
Formula: C18H17NO2
SMILES:   OC(=O)CC(c1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C18H17NO2/c1-19-12-16(14-9-5-6-10-17(14)19)15(11-18(20)21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,20,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.339 g/mol  logS: -3.12404  SlogP: 4.1441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349622  Sterimol/B1: 2.36908  Sterimol/B2: 3.4212  Sterimol/B3: 5.70019
  Sterimol/B4: 7.75274  Sterimol/L: 13.1665 
 
 Surface and Volume Properties
  Accessible surface: 512.818  Positive charged surface: 315.705  Negative charged surface: 194.316  Volume: 280.25
  Hydrophobic surface: 425.362  Hydrophilic surface: 87.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03649664
PUBCHEM-ZINC06268854