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CHEMBLOCK-ZINC04693892

 MMsINC code: MMs00569951
Type: Ionized
Formula: C20H20Cl2NO3-
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H21Cl2NO3/c1-20(2,3)13-6-4-12(5-7-13)17(11-18(24)25)23-19(26)15-9-8-14(21)10-16(15)22/h4-10,17H,11H2,1-3H3,(H,23,26)(H,24,25)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.29 g/mol  logS: -6.92528  SlogP: 3.9975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099356  Sterimol/B1: 2.93098  Sterimol/B2: 3.6234  Sterimol/B3: 4.27887
  Sterimol/B4: 9.16454  Sterimol/L: 16.6285 
 
 Surface and Volume Properties
  Accessible surface: 636.076  Positive charged surface: 298.163  Negative charged surface: 337.913  Volume: 361.75
  Hydrophobic surface: 471.397  Hydrophilic surface: 164.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00569950
CHEMBLOCK-ZINC04693892