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ASINEX-ZINC04942996

 MMsINC code: MMs00407480
Type: Neutral
Formula: C16H19NO2
SMILES:   o1c(ccc1CNC1CC1)-c1ccc(cc1)C(O)C
InChI:   InChI=1/C16H19NO2/c1-11(18)12-2-4-13(5-3-12)16-9-8-15(19-16)10-17-14-6-7-14/h2-5,8-9,11,14,17-18H,6-7,10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -3.92274  SlogP: 3.6138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386791  Sterimol/B1: 2.21913  Sterimol/B2: 2.86651  Sterimol/B3: 4.4281
  Sterimol/B4: 5.63534  Sterimol/L: 17.7067 
 
 Surface and Volume Properties
  Accessible surface: 544.273  Positive charged surface: 350.685  Negative charged surface: 193.588  Volume: 268.625
  Hydrophobic surface: 404.196  Hydrophilic surface: 140.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00407481
ASINEX-ZINC04942996