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CHEMDIV-ZINC06743867

 MMsINC code: MMs01008522
Type: Neutral
Formula: C23H29Cl2NO2
SMILES:   Clc1ccc(cc1)C(O)(C(CN1CCOCC1)c1ccc(Cl)cc1)CCCC
InChI:   InChI=1/C23H29Cl2NO2/c1-2-3-12-23(27,19-6-10-21(25)11-7-19)22(17-26-13-15-28-16-14-26)18-4-8-20(24)9-5-18/h4-11,22,27H,2-3,12-17H2,1H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.396 g/mol  logS: -6.0772  SlogP: 5.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165276  Sterimol/B1: 3.66756  Sterimol/B2: 4.30655  Sterimol/B3: 7.06856
  Sterimol/B4: 8.88826  Sterimol/L: 15.3565 
 
 Surface and Volume Properties
  Accessible surface: 677.438  Positive charged surface: 408.43  Negative charged surface: 269.008  Volume: 405.25
  Hydrophobic surface: 623.235  Hydrophilic surface: 54.203
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01008523
CHEMDIV-ZINC06743867