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AURORAFEINCHEMIE-ZINC04826522

 MMsINC code: MMs00471297
Type: Neutral
Formula: C20H22ClNO
SMILES:   Clc1ccccc1C(O)(C1C2CCN(C1)CC2)c1ccccc1
InChI:   InChI=1/C20H22ClNO/c21-19-9-5-4-8-17(19)20(23,16-6-2-1-3-7-16)18-14-22-12-10-15(18)11-13-22/h1-9,15,18,23H,10-14H2/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=313.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.855 g/mol  logS: -4.40986  SlogP: 4.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34082  Sterimol/B1: 3.45556  Sterimol/B2: 4.38604  Sterimol/B3: 5.53607
  Sterimol/B4: 6.57185  Sterimol/L: 12.3059 
 
 Surface and Volume Properties
  Accessible surface: 500.389  Positive charged surface: 321.258  Negative charged surface: 179.131  Volume: 307.625
  Hydrophobic surface: 481.262  Hydrophilic surface: 19.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00471298
AURORAFEINCHEMIE-ZINC04826522