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MAYBRIDGE-ZINC00163266

 MMsINC code: MMs02144563
Type: Neutral
Formula: C14H7ClN2O5
SMILES:   Clc1cc([N+](=O)[O-])c(cc1)-c1oc(cc1)\C=C(/C#N)\C(O)=O
InChI:   InChI=1/C14H7ClN2O5/c15-9-1-3-11(12(6-9)17(20)21)13-4-2-10(22-13)5-8(7-16)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)=62.1225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.672 g/mol  logS: -5.91833  SlogP: 3.49978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608735  Sterimol/B1: 2.097  Sterimol/B2: 4.31424  Sterimol/B3: 4.6031
  Sterimol/B4: 4.94985  Sterimol/L: 15.5236 
 
 Surface and Volume Properties
  Accessible surface: 495.374  Positive charged surface: 200.125  Negative charged surface: 295.249  Volume: 257.625
  Hydrophobic surface: 297.019  Hydrophilic surface: 198.355
 
 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


MMs02144564
MAYBRIDGE-ZINC00163266