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ASINEX-ZINC00364723

 MMsINC code: MMs00124712
Type: Neutral
Formula: C14H7Cl2NO3
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C(/C#N)\C(O)=O
InChI:   InChI=1/C14H7Cl2NO3/c15-9-1-3-11(12(16)6-9)13-4-2-10(20-13)5-8(7-17)14(18)19/h1-6H,(H,18,19)/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.12 g/mol  logS: -5.86239  SlogP: 4.24498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410103  Sterimol/B1: 2.2159  Sterimol/B2: 2.69025  Sterimol/B3: 4.32489
  Sterimol/B4: 6.34475  Sterimol/L: 15.5288 
 
 Surface and Volume Properties
  Accessible surface: 494.962  Positive charged surface: 198.698  Negative charged surface: 296.263  Volume: 254.375
  Hydrophobic surface: 342.291  Hydrophilic surface: 152.671
 
 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


MMs00124713
ASINEX-ZINC00364723