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PUBCHEM-ZINC02987123

 MMsINC code: MMs02975159
Type: Neutral
Formula: C17H12ClNO5
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C(/C#N)\C(OCC)=O
InChI:   InChI=1/C17H12ClNO5/c1-2-23-17(22)11(9-19)7-12-4-6-15(24-12)10-3-5-14(18)13(8-10)16(20)21/h3-8H,2H2,1H3,(H,20,21)/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.738 g/mol  logS: -5.83704  SlogP: 3.76828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107337  Sterimol/B1: 2.03568  Sterimol/B2: 2.27882  Sterimol/B3: 5.2691
  Sterimol/B4: 8.38979  Sterimol/L: 15.8395 
 
 Surface and Volume Properties
  Accessible surface: 551.016  Positive charged surface: 270.942  Negative charged surface: 280.074  Volume: 301.125
  Hydrophobic surface: 344.41  Hydrophilic surface: 206.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02975160
PUBCHEM-ZINC02987123