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ALFAAESAR-ZINC00105162

 MMsINC code: MMs00019611
Type: Ionized
Formula: C11H6Cl2NO3-
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(=O)[O-]
InChI:   InChI=1/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.079 g/mol  logS: -4.43823  SlogP: 2.32032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122365  Sterimol/B1: 3.65782  Sterimol/B2: 4.37306  Sterimol/B3: 4.79612
  Sterimol/B4: 4.79784  Sterimol/L: 12.4997 
 
 Surface and Volume Properties
  Accessible surface: 425.633  Positive charged surface: 143.855  Negative charged surface: 281.778  Volume: 210.625
  Hydrophobic surface: 336.392  Hydrophilic surface: 89.241
 
 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:


MMs00019610
ALFAAESAR-ZINC00105162