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ACDBLOCKS-ZINC02582692

 MMsINC code: MMs00001111
Type: Neutral
Formula: C9H5Cl2NO2
SMILES:   Clc1c2[nH]c(cc2ccc1Cl)C(O)=O
InChI:   InChI=1/C9H5Cl2NO2/c10-5-2-1-4-3-6(9(13)14)12-8(4)7(5)11/h1-3,12H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.05 g/mol  logS: -3.26568  SlogP: 3.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.1236e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09891  Sterimol/B3: 2.56407
  Sterimol/B4: 6.56495  Sterimol/L: 12.4645 
 
 Surface and Volume Properties
  Accessible surface: 381.646  Positive charged surface: 138.126  Negative charged surface: 237.409  Volume: 181.125
  Hydrophobic surface: 258.78  Hydrophilic surface: 122.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00001112
ACDBLOCKS-ZINC02582692