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PUBCHEM-ZINC02047990

 MMsINC code: MMs02865643
Type: Neutral
Formula: C19H22ClNO
SMILES:   Clc1ccc(cc1)C(O)(C1CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C19H22ClNO/c1-21-13-11-17(12-14-21)19(22,15-5-3-2-4-6-15)16-7-9-18(20)10-8-16/h2-10,17,22H,11-14H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.844 g/mol  logS: -4.18469  SlogP: 4.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221581  Sterimol/B1: 3.88019  Sterimol/B2: 4.02936  Sterimol/B3: 6.02165
  Sterimol/B4: 6.77881  Sterimol/L: 12.795 
 
 Surface and Volume Properties
  Accessible surface: 545.855  Positive charged surface: 344.281  Negative charged surface: 201.574  Volume: 314.375
  Hydrophobic surface: 526.299  Hydrophilic surface: 19.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02865644
PUBCHEM-ZINC02047990