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PUBCHEM-ZINC05466878

 MMsINC code: MMs03278008
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0753 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: 0.0412916  Sterimol/B1: 2.34698  Sterimol/B2: 4.65074  Sterimol/B3: 4.75103
  Sterimol/B4: 5.30046  Sterimol/L: 20.7175 
 
 Surface and Volume Properties
  Accessible surface: 619.26  Positive charged surface: 331.088  Negative charged surface: 288.171  Volume: 322.625
  Hydrophobic surface: 531.205  Hydrophilic surface: 88.055
 
 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.