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FDA-ZINC00000487

 MMsINC code: MMs01724780
Type: Neutral
Formula: C11H17NO
SMILES:   O(C)c1ccccc1CC(NC)C
InChI:   InChI=1/C11H17NO/c1-9(12-2)8-10-6-4-5-7-11(10)13-3/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.56444  SlogP: 1.84557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220552  Sterimol/B1: 2.89266  Sterimol/B2: 3.80204  Sterimol/B3: 4.5053
  Sterimol/B4: 6.12529  Sterimol/L: 10.3551 
 
 Surface and Volume Properties
  Accessible surface: 408.347  Positive charged surface: 314.982  Negative charged surface: 93.3652  Volume: 197.875
  Hydrophobic surface: 376.56  Hydrophilic surface: 31.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01724781
FDA-ZINC00000487