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CHEMBLOCK-ZINC04343251

 MMsINC code: MMs00547915
Type: Neutral
Formula: C11H7Cl2NO2
SMILES:   Clc1c2c(nc(cc2C(O)=O)C)cc(Cl)c1
InChI:   InChI=1/C11H7Cl2NO2/c1-5-2-7(11(15)16)10-8(13)3-6(12)4-9(10)14-5/h2-4H,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.088 g/mol  logS: -3.72479  SlogP: 3.54822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373527  Sterimol/B1: 2.64335  Sterimol/B2: 3.04047  Sterimol/B3: 3.82339
  Sterimol/B4: 6.67086  Sterimol/L: 11.4356 
 
 Surface and Volume Properties
  Accessible surface: 414.376  Positive charged surface: 170.034  Negative charged surface: 238.865  Volume: 207.25
  Hydrophobic surface: 317.387  Hydrophilic surface: 96.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00547916
CHEMBLOCK-ZINC04343251