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IBS-ZINC02288801

 MMsINC code: MMs01824468
Type: Ionized
Formula: C16H13Cl2N2O5-
SMILES:   Clc1cc(NC(=O)Nc2cc(OC)c(OC)cc2C(=O)[O-])ccc1Cl
InChI:   InChI=1/C16H14Cl2N2O5/c1-24-13-6-9(15(21)22)12(7-14(13)25-2)20-16(23)19-8-3-4-10(17)11(18)5-8/h3-7H,1-2H3,(H,21,22)(H2,19,20,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.195 g/mol  logS: -5.05124  SlogP: 3.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004856  Sterimol/B1: 2.39033  Sterimol/B2: 2.39711  Sterimol/B3: 4.98702
  Sterimol/B4: 6.59757  Sterimol/L: 18.9318 
 
 Surface and Volume Properties
  Accessible surface: 605.255  Positive charged surface: 317.388  Negative charged surface: 287.867  Volume: 321.375
  Hydrophobic surface: 469.277  Hydrophilic surface: 135.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01824467
IBS-ZINC02288801