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CHEMBRIDGE-ZINC02846780

 MMsINC code: MMs00726228
Type: Neutral
Formula: C23H16N2O5
SMILES:   O(Cc1cc(ccc1)C(O)=O)c1ccc(cc1)\C=C(\C#N)/c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C23H16N2O5/c24-14-20(18-6-8-21(9-7-18)25(28)29)12-16-4-10-22(11-5-16)30-15-17-2-1-3-19(13-17)23(26)27/h1-13H,15H2,(H,26,27)/b20-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.39 g/mol  logS: -6.59703  SlogP: 5.20258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744569  Sterimol/B1: 2.36158  Sterimol/B2: 4.77759  Sterimol/B3: 5.21002
  Sterimol/B4: 6.71711  Sterimol/L: 18.9806 
 
 Surface and Volume Properties
  Accessible surface: 671.394  Positive charged surface: 327.798  Negative charged surface: 343.597  Volume: 365
  Hydrophobic surface: 407.533  Hydrophilic surface: 263.861
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00726229
CHEMBRIDGE-ZINC02846780