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CHEMBRIDGE-ZINC04299124

 MMsINC code: MMs00767680
Type: Neutral
Formula: C12H7ClO4
SMILES:   Clc1ccc(cc1-c1oc(cc1)C=O)C(O)=O
InChI:   InChI=1/C12H7ClO4/c13-10-3-1-7(12(15)16)5-9(10)11-4-2-8(6-14)17-11/h1-6H,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.637 g/mol  logS: -4.24143  SlogP: 3.1107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0392925  Sterimol/B1: 2.81272  Sterimol/B2: 3.1941  Sterimol/B3: 4.21984
  Sterimol/B4: 5.23626  Sterimol/L: 13.4033 
 
 Surface and Volume Properties
  Accessible surface: 429.057  Positive charged surface: 208.072  Negative charged surface: 220.985  Volume: 207.75
  Hydrophobic surface: 259.14  Hydrophilic surface: 169.917
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00767681
CHEMBRIDGE-ZINC04299124