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PUBCHEM-ZINC06580877

 MMsINC code: MMs03807333
Type: Neutral
Formula: C20H24ClNO
SMILES:   Clc1cc(ccc1)C(O)(Cc1ccccc1)CCN1CCCC1
InChI:   InChI=1/C20H24ClNO/c21-19-10-6-9-18(15-19)20(23,11-14-22-12-4-5-13-22)16-17-7-2-1-3-8-17/h1-3,6-10,15,23H,4-5,11-14,16H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.871 g/mol  logS: -4.3716  SlogP: 4.56767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100421  Sterimol/B1: 3.43572  Sterimol/B2: 3.58631  Sterimol/B3: 3.93684
  Sterimol/B4: 6.44486  Sterimol/L: 15.6435 
 
 Surface and Volume Properties
  Accessible surface: 566.36  Positive charged surface: 357.008  Negative charged surface: 209.352  Volume: 332
  Hydrophobic surface: 538.748  Hydrophilic surface: 27.612
 
 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


MMs03807334
PUBCHEM-ZINC06580877