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NCID-ZINC01735578

 MMsINC code: MMs02357553
Type: Neutral
Formula: C28H24N2O5
SMILES:   O(c1ccc(NC(C(O)=O)c2ccccc2)cc1)c1ccc(NC(C(O)=O)c2ccccc2)cc1
InChI:   InChI=1/C28H24N2O5/c31-27(32)25(19-7-3-1-4-8-19)29-21-11-15-23(16-12-21)35-24-17-13-22(14-18-24)30-26(28(33)34)20-9-5-2-6-10-20/h1-18,25-26,29-30H,(H,31,32)(H,33,34)/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.509 g/mol  logS: -6.28799  SlogP: 6.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034419  Sterimol/B1: 3.54464  Sterimol/B2: 3.69904  Sterimol/B3: 4.36927
  Sterimol/B4: 6.06503  Sterimol/L: 22.9711 
 
 Surface and Volume Properties
  Accessible surface: 782.73  Positive charged surface: 424.625  Negative charged surface: 358.104  Volume: 443.5
  Hydrophobic surface: 606.637  Hydrophilic surface: 176.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02357554
NCID-ZINC01735578