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CHEMBLOCK-ZINC04625404

 MMsINC code: MMs00565152
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7547 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: 0.109344  Sterimol/B1: 3.83598  Sterimol/B2: 3.84297  Sterimol/B3: 5.63539
  Sterimol/B4: 6.57175  Sterimol/L: 16.5295 
 
 Surface and Volume Properties
  Accessible surface: 640.195  Positive charged surface: 301.272  Negative charged surface: 338.923  Volume: 364.625
  Hydrophobic surface: 476.151  Hydrophilic surface: 164.044
 
 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:


MMs00565151
CHEMBLOCK-ZINC04625404