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ASINEX-ZINC04892722

 MMsINC code: MMs00396504
Type: Neutral
Formula: C12H8ClNO4
SMILES:   Clc1cc(NC(=O)c2occc2)c(cc1)C(O)=O
InChI:   InChI=1/C12H8ClNO4/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.652 g/mol  logS: -3.81013  SlogP: 2.8835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155738  Sterimol/B1: 2.34257  Sterimol/B2: 2.6501  Sterimol/B3: 5.45295
  Sterimol/B4: 5.51989  Sterimol/L: 13.6187 
 
 Surface and Volume Properties
  Accessible surface: 446.794  Positive charged surface: 202.802  Negative charged surface: 243.992  Volume: 220.125
  Hydrophobic surface: 318.507  Hydrophilic surface: 128.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00396505
ASINEX-ZINC04892722