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PUBCHEM-ZINC05467565

 MMsINC code: MMs03278193
Type: Neutral
Formula: C17H23Cl2NO
SMILES:   Clc1cc(ccc1Cl)\C=C\C(=O)NCC(CCCC)CC
InChI:   InChI=1/C17H23Cl2NO/c1-3-5-6-13(4-2)12-20-17(21)10-8-14-7-9-15(18)16(19)11-14/h7-11,13H,3-6,12H2,1-2H3,(H,20,21)/b10-8+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.283 g/mol  logS: -6.29704  SlogP: 5.3392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379556  Sterimol/B1: 2.2949  Sterimol/B2: 3.04863  Sterimol/B3: 4.2029
  Sterimol/B4: 8.25288  Sterimol/L: 19.4779 
 
 Surface and Volume Properties
  Accessible surface: 625.198  Positive charged surface: 342.686  Negative charged surface: 282.511  Volume: 321.75
  Hydrophobic surface: 535.641  Hydrophilic surface: 89.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.