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PUBCHEM-ZINC03746550

 MMsINC code: MMs03068473
Type: Ionized
Formula: C16H9Cl3NO2-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.612 g/mol  logS: -6.56415  SlogP: 4.08747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703542  Sterimol/B1: 2.29621  Sterimol/B2: 3.12015  Sterimol/B3: 4.15726
  Sterimol/B4: 7.48148  Sterimol/L: 15.9371 
 
 Surface and Volume Properties
  Accessible surface: 530.863  Positive charged surface: 171.302  Negative charged surface: 355.857  Volume: 288.375
  Hydrophobic surface: 436.464  Hydrophilic surface: 94.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs03068472
PUBCHEM-ZINC03746550