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ACDBLOCKS-ZINC02582693

 MMsINC code: MMs00001113
Type: Neutral
Formula: C9H5Cl2NO2
SMILES:   Clc1cc(Cl)cc2c1[nH]c(c2)C(O)=O
InChI:   InChI=1/C9H5Cl2NO2/c10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5/h1-3,12H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.25134 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: 1.52711e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09855  Sterimol/B3: 2.56138
  Sterimol/B4: 6.55412  Sterimol/L: 12.6594 
 
 Surface and Volume Properties
  Accessible surface: 387.099  Positive charged surface: 132.316  Negative charged surface: 248.697  Volume: 179.5
  Hydrophobic surface: 264.204  Hydrophilic surface: 122.895
 
 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


MMs00001114
ACDBLOCKS-ZINC02582693