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NCID-ZINC01682252

 MMsINC code: MMs02316033
Type: Neutral
Formula: C9H6Cl3NO4
SMILES:   ClC(Cl)(Cl)C(=O)Nc1cc(O)c(cc1)C(O)=O
InChI:   InChI=1/C9H6Cl3NO4/c10-9(11,12)8(17)13-4-1-2-5(7(15)16)6(14)3-4/h1-3,14H,(H,13,17)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.509 g/mol  logS: -3.60218  SlogP: 2.819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294351  Sterimol/B1: 2.71612  Sterimol/B2: 3.16487  Sterimol/B3: 3.4888
  Sterimol/B4: 4.9656  Sterimol/L: 13.5631 
 
 Surface and Volume Properties
  Accessible surface: 447.507  Positive charged surface: 153.201  Negative charged surface: 294.306  Volume: 218.375
  Hydrophobic surface: 110.381  Hydrophilic surface: 337.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02316034
NCID-ZINC01682252