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PUBCHEM-ZINC02003162

 MMsINC code: MMs02844771
Type: Neutral
Formula: C16H19NO
SMILES:   OC(C(NCc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(16(18)15-10-6-3-7-11-15)17-12-14-8-4-2-5-9-14/h2-11,13,16-18H,12H2,1H3/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.01795  SlogP: 3.2602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135951  Sterimol/B1: 2.06052  Sterimol/B2: 3.28769  Sterimol/B3: 3.73813
  Sterimol/B4: 8.7081  Sterimol/L: 12.4998 
 
 Surface and Volume Properties
  Accessible surface: 488.231  Positive charged surface: 294.423  Negative charged surface: 193.808  Volume: 263
  Hydrophobic surface: 424.546  Hydrophilic surface: 63.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02844772
PUBCHEM-ZINC02003162