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CHEMDIV-ZINC02922721

 MMsINC code: MMs00891622
Type: Neutral
Formula: C22H28ClNO2
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCOCC1)c1ccccc1)CCC
InChI:   InChI=1/C22H28ClNO2/c1-2-12-22(25,19-8-10-20(23)11-9-19)21(18-6-4-3-5-7-18)17-24-13-15-26-16-14-24/h3-11,21,25H,2,12-17H2,1H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.924 g/mol  logS: -4.82769  SlogP: 4.7552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22752  Sterimol/B1: 3.40434  Sterimol/B2: 4.49987  Sterimol/B3: 4.69479
  Sterimol/B4: 9.51442  Sterimol/L: 13.8726 
 
 Surface and Volume Properties
  Accessible surface: 625.367  Positive charged surface: 410.945  Negative charged surface: 214.422  Volume: 375.25
  Hydrophobic surface: 575.767  Hydrophilic surface: 49.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00891623
CHEMDIV-ZINC02922721