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ASINEX-ZINC04290955

 MMsINC code: MMs00323024
Type: Neutral
Formula: C16H27NO2
SMILES:   Oc1ccc(cc1)CCC(NCCCOC(C)C)C
InChI:   InChI=1/C16H27NO2/c1-13(2)19-12-4-11-17-14(3)5-6-15-7-9-16(18)10-8-15/h7-10,13-14,17-18H,4-6,11-12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -2.35271  SlogP: 3.11797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384777  Sterimol/B1: 2.96902  Sterimol/B2: 3.80655  Sterimol/B3: 4.61025
  Sterimol/B4: 5.22732  Sterimol/L: 18.8121 
 
 Surface and Volume Properties
  Accessible surface: 590.501  Positive charged surface: 419.692  Negative charged surface: 170.81  Volume: 297.875
  Hydrophobic surface: 461.762  Hydrophilic surface: 128.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00323025
ASINEX-ZINC04290955