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ENAMINE-ZINC03885054

 MMsINC code: MMs01526956
Type: Ionized
Formula: C22H15NO5-2
SMILES:   O(CC(=O)[O-])c1ccccc1\C=C\1/CCc2c/1nc1c(cccc1)c2C(=O)[O-]
InChI:   InChI=1/C22H17NO5/c24-19(25)12-28-18-8-4-1-5-13(18)11-14-9-10-16-20(22(26)27)15-6-2-3-7-17(15)23-21(14)16/h1-8,11H,9-10,12H2,(H,24,25)(H,26,27)/p-2/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.364 g/mol  logS: -4.98552  SlogP: 1.21377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038029  Sterimol/B1: 2.09855  Sterimol/B2: 3.15051  Sterimol/B3: 4.29391
  Sterimol/B4: 8.44802  Sterimol/L: 16.0152 
 
 Surface and Volume Properties
  Accessible surface: 598.867  Positive charged surface: 294.011  Negative charged surface: 299.723  Volume: 340.375
  Hydrophobic surface: 411.751  Hydrophilic surface: 187.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs01526955
ENAMINE-ZINC03885054