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PUBCHEM-ZINC06692974

 MMsINC code: MMs03840672
Type: Neutral
Formula: C21H23Cl2NO2
SMILES:   Clc1cc(ccc1Cl)C1CCC(NC(OC(C)(C)C)=O)c2c1cccc2
InChI:   InChI=1/C21H23Cl2NO2/c1-21(2,3)26-20(25)24-19-11-9-14(15-6-4-5-7-16(15)19)13-8-10-17(22)18(23)12-13/h4-8,10,12,14,19H,9,11H2,1-3H3,(H,24,25)/t14-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.326 g/mol  logS: -6.60136  SlogP: 6.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175807  Sterimol/B1: 3.33916  Sterimol/B2: 4.76308  Sterimol/B3: 5.58609
  Sterimol/B4: 6.34094  Sterimol/L: 15.9739 
 
 Surface and Volume Properties
  Accessible surface: 632.343  Positive charged surface: 336.591  Negative charged surface: 295.752  Volume: 364.125
  Hydrophobic surface: 548.305  Hydrophilic surface: 84.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.