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ASINEX-ZINC00229903

 MMsINC code: MMs00094970
Type: Neutral
Formula: C17H21NO3
SMILES:   O1CCN(CC1)CC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C17H21NO3/c19-16(12-18-7-9-20-10-8-18)13-21-17-6-5-14-3-1-2-4-15(14)11-17/h1-6,11,16,19H,7-10,12-13H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.29997  SlogP: 1.9117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307199  Sterimol/B1: 3.17795  Sterimol/B2: 3.83857  Sterimol/B3: 3.88222
  Sterimol/B4: 4.30468  Sterimol/L: 18.2351 
 
 Surface and Volume Properties
  Accessible surface: 550.439  Positive charged surface: 387.608  Negative charged surface: 152.567  Volume: 289.125
  Hydrophobic surface: 488.633  Hydrophilic surface: 61.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00094971
ASINEX-ZINC00229903