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ASINEX-ZINC00101298

 MMsINC code: MMs00074976
Type: Neutral
Formula: C14H7Cl2NO3
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C(\C#N)/C(O)=O
InChI:   InChI=1/C14H7Cl2NO3/c15-9-1-3-12(16)11(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)=56.8007 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: 0.0442453  Sterimol/B1: 2.99988  Sterimol/B2: 3.18472  Sterimol/B3: 3.59524
  Sterimol/B4: 5.57943  Sterimol/L: 15.4501 
 
 Surface and Volume Properties
  Accessible surface: 484.909  Positive charged surface: 204.912  Negative charged surface: 279.997  Volume: 254.75
  Hydrophobic surface: 342.281  Hydrophilic surface: 142.628
 
 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


MMs00074977
ASINEX-ZINC00101298