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PUBCHEM-ZINC03756876

 MMsINC code: MMs03071492
Type: Neutral
Formula: C17H11Cl2NO2
SMILES:   Clc1cc(Cl)cc2c1nc(cc2C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C17H11Cl2NO2/c1-9-2-4-10(5-3-9)15-8-13(17(21)22)12-6-11(18)7-14(19)16(12)20-15/h2-8H,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9559 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: 0.00364916  Sterimol/B1: 2.10836  Sterimol/B2: 2.51214  Sterimol/B3: 5.65363
  Sterimol/B4: 6.17335  Sterimol/L: 16.3005 
 
 Surface and Volume Properties
  Accessible surface: 534.047  Positive charged surface: 216.509  Negative charged surface: 306.918  Volume: 286.125
  Hydrophobic surface: 428.707  Hydrophilic surface: 105.34
 
 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


MMs03071493
PUBCHEM-ZINC03756876