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ASINEX-ZINC03163679

 MMsINC code: MMs00287526
Type: Neutral
Formula: C13H19NO2
SMILES:   O(CC(O)CN1CCCC1)c1ccccc1
InChI:   InChI=1/C13H19NO2/c15-12(10-14-8-4-5-9-14)11-16-13-6-2-1-3-7-13/h1-3,6-7,12,15H,4-5,8-11H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.68299  SlogP: 1.5221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368862  Sterimol/B1: 2.86921  Sterimol/B2: 3.09944  Sterimol/B3: 3.35352
  Sterimol/B4: 4.12929  Sterimol/L: 15.7622 
 
 Surface and Volume Properties
  Accessible surface: 477.345  Positive charged surface: 341.191  Negative charged surface: 136.154  Volume: 231.75
  Hydrophobic surface: 434.545  Hydrophilic surface: 42.8
 
 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


MMs00287527
ASINEX-ZINC03163679