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FDA-ZINC00001681

 MMsINC code: MMs01724901
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)C1(CCN(CC1)C)c1ccccc1)CC
InChI:   InChI=1/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.35468  SlogP: 2.2131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182313  Sterimol/B1: 2.44193  Sterimol/B2: 3.41516  Sterimol/B3: 3.78947
  Sterimol/B4: 9.30437  Sterimol/L: 12.7619 
 
 Surface and Volume Properties
  Accessible surface: 480.929  Positive charged surface: 359.56  Negative charged surface: 121.369  Volume: 255.875
  Hydrophobic surface: 438.964  Hydrophilic surface: 41.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01724902
FDA-ZINC00001681