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PUBCHEM-ZINC02989094

 MMsINC code: MMs02975729
Type: Ionized
Formula: C21H12ClN2O6-
SMILES:   Clc1cc(\C=C/2\C(=O)N(c3ccc(cc3)C(=O)[O-])C(=O)NC\2=O)c(OCC#C
)cc1
InChI:   InChI=1/C21H13ClN2O6/c1-2-9-30-17-8-5-14(22)10-13(17)11-16-18(25)23-21(29)24(19(16)26)15-6-3-12(4-7-15)20(27)28/h1,3-8,10-11H,9H2,(H,27,28)(H,23,25,29)/p-1/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.788 g/mol  logS: -6.46214  SlogP: 1.38191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942211  Sterimol/B1: 2.077  Sterimol/B2: 2.73381  Sterimol/B3: 5.01146
  Sterimol/B4: 8.21319  Sterimol/L: 18.3105 
 
 Surface and Volume Properties
  Accessible surface: 617.979  Positive charged surface: 256.093  Negative charged surface: 361.886  Volume: 363
  Hydrophobic surface: 398.381  Hydrophilic surface: 219.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02975728
PUBCHEM-ZINC02989094