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PUBCHEM-ZINC03746550

 MMsINC code: MMs03068472
Type: Neutral
Formula: C16H10Cl3NO2
SMILES:   Clc1c2c([nH]c(-c3ccc(Cl)cc3)c2CC(O)=O)cc(Cl)c1
InChI:   InChI=1/C16H10Cl3NO2/c17-9-3-1-8(2-4-9)16-11(7-14(21)22)15-12(19)5-10(18)6-13(15)20-16/h1-6,20H,7H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.62 g/mol  logS: -6.3037  SlogP: 5.42217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546558  Sterimol/B1: 2.55009  Sterimol/B2: 2.57354  Sterimol/B3: 3.68698
  Sterimol/B4: 7.61632  Sterimol/L: 16.1332 
 
 Surface and Volume Properties
  Accessible surface: 529.035  Positive charged surface: 190.241  Negative charged surface: 335.606  Volume: 287.5
  Hydrophobic surface: 429.708  Hydrophilic surface: 99.327
 
 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


MMs03068473
PUBCHEM-ZINC03746550