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FDA-ZINC00000215

 MMsINC code: MMs01724744
Type: Neutral
Formula: C13H19NO
SMILES:   O=C(C(N(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/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.56931  SlogP: 2.5996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124233  Sterimol/B1: 2.21269  Sterimol/B2: 2.34074  Sterimol/B3: 4.85848
  Sterimol/B4: 5.86072  Sterimol/L: 12.5835 
 
 Surface and Volume Properties
  Accessible surface: 439.67  Positive charged surface: 277.027  Negative charged surface: 162.643  Volume: 226.25
  Hydrophobic surface: 359.317  Hydrophilic surface: 80.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01724745
FDA-ZINC00000215