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ASINEX-ZINC00268580

 MMsINC code: MMs00103906
Type: Neutral
Formula: C13H19NO2
SMILES:   O1CCCC1CNCc1cc(OC)ccc1
InChI:   InChI=1/C13H19NO2/c1-15-12-5-2-4-11(8-12)9-14-10-13-6-3-7-16-13/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.87078  SlogP: 2.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574181  Sterimol/B1: 2.50811  Sterimol/B2: 3.31758  Sterimol/B3: 3.41151
  Sterimol/B4: 5.93036  Sterimol/L: 15.3295 
 
 Surface and Volume Properties
  Accessible surface: 486.233  Positive charged surface: 377.831  Negative charged surface: 108.402  Volume: 234
  Hydrophobic surface: 443.563  Hydrophilic surface: 42.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00103907
ASINEX-ZINC00268580