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FDA-ZINC00000215

 MMsINC code: MMs01724745
Type: Ionized
Formula: C13H20NO+
SMILES:   O=C(C([NH+](CC)CC)C)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.54492  SlogP: 1.1825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119686  Sterimol/B1: 2.46821  Sterimol/B2: 2.53345  Sterimol/B3: 4.45204
  Sterimol/B4: 6.08821  Sterimol/L: 12.9243 
 
 Surface and Volume Properties
  Accessible surface: 450.159  Positive charged surface: 290.992  Negative charged surface: 159.167  Volume: 236.125
  Hydrophobic surface: 359.814  Hydrophilic surface: 90.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01724744
FDA-ZINC00000215