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PUBCHEM-ZINC03755117

 MMsINC code: MMs03070688
Type: Neutral
Formula: C17H13Cl2NO2
SMILES:   Clc1ccc2c([nH]c(-c3cc(Cl)ccc3)c2CC(O)=O)c1C
InChI:   InChI=1/C17H13Cl2NO2/c1-9-14(19)6-5-12-13(8-15(21)22)17(20-16(9)12)10-3-2-4-11(18)7-10/h2-7,20H,8H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.202 g/mol  logS: -5.72988  SlogP: 5.07719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617981  Sterimol/B1: 2.51819  Sterimol/B2: 2.71879  Sterimol/B3: 3.63016
  Sterimol/B4: 7.97538  Sterimol/L: 15.193 
 
 Surface and Volume Properties
  Accessible surface: 529.685  Positive charged surface: 232.676  Negative charged surface: 293.266  Volume: 291.25
  Hydrophobic surface: 437.257  Hydrophilic surface: 92.428
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070689
PUBCHEM-ZINC03755117