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NANOSIN-ZINC01508518

 MMsINC code: MMs02195853
Type: Neutral
Formula: C23H20N2O5
SMILES:   O(CC(=O)Nc1cc(NC(=O)c2ccccc2C(O)=O)ccc1)c1ccccc1C
InChI:   InChI=1/C23H20N2O5/c1-15-7-2-5-12-20(15)30-14-21(26)24-16-8-6-9-17(13-16)25-22(27)18-10-3-4-11-19(18)23(28)29/h2-13H,14H2,1H3,(H,24,26)(H,25,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -5.53155  SlogP: 3.96302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574259  Sterimol/B1: 2.45422  Sterimol/B2: 4.27519  Sterimol/B3: 5.13908
  Sterimol/B4: 9.33855  Sterimol/L: 19.5036 
 
 Surface and Volume Properties
  Accessible surface: 701.664  Positive charged surface: 415.016  Negative charged surface: 286.648  Volume: 374.875
  Hydrophobic surface: 539.834  Hydrophilic surface: 161.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02195854
NANOSIN-ZINC01508518