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PUBCHEM-ZINC03757546

 MMsINC code: MMs03072107
Type: Ionized
Formula: C20H16Cl2NO2-
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(cc(cc2)C(C)(C)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C20H17Cl2NO2/c1-20(2,3)11-4-7-17-14(8-11)15(19(24)25)10-18(23-17)13-6-5-12(21)9-16(13)22/h4-10H,1-3H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.259 g/mol  logS: -8.08661  SlogP: 4.8696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663282  Sterimol/B1: 2.63775  Sterimol/B2: 3.40775  Sterimol/B3: 4.7767
  Sterimol/B4: 7.23755  Sterimol/L: 17.7795 
 
 Surface and Volume Properties
  Accessible surface: 610.727  Positive charged surface: 266.264  Negative charged surface: 336.515  Volume: 337.375
  Hydrophobic surface: 473.589  Hydrophilic surface: 137.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03072106
PUBCHEM-ZINC03757546