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FDA-ZINC00001268

 MMsINC code: MMs01724873
Type: Neutral
Formula: C17H23NO2
SMILES:   O(C(=O)C1(CCC=CC1N(C)C)c1ccccc1)CC
InChI:   InChI=1/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -2.8541  SlogP: 2.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243822  Sterimol/B1: 3.26578  Sterimol/B2: 4.1017  Sterimol/B3: 5.86916
  Sterimol/B4: 6.22073  Sterimol/L: 13.1728 
 
 Surface and Volume Properties
  Accessible surface: 499.667  Positive charged surface: 375.122  Negative charged surface: 124.545  Volume: 284.875
  Hydrophobic surface: 445.533  Hydrophilic surface: 54.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01724874
FDA-ZINC00001268