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PUBCHEM-ZINC02749227

 MMsINC code: MMs02916239
Type: Neutral
Formula: C17H11Cl2NO2
SMILES:   Clc1ccc(Cl)cc1-c1nc2c(cc(cc2)C)c(c1)C(O)=O
InChI:   InChI=1/C17H11Cl2NO2/c1-9-2-5-15-11(6-9)12(17(21)22)8-16(20-15)13-7-10(18)3-4-14(13)19/h2-8H,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.186 g/mol  logS: -6.2805  SlogP: 5.21522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382504  Sterimol/B1: 3.66801  Sterimol/B2: 3.92537  Sterimol/B3: 3.96568
  Sterimol/B4: 6.63255  Sterimol/L: 15.1228 
 
 Surface and Volume Properties
  Accessible surface: 537.152  Positive charged surface: 233.165  Negative charged surface: 294.148  Volume: 285.25
  Hydrophobic surface: 436.071  Hydrophilic surface: 101.081
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02916240
PUBCHEM-ZINC02749227