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IBS-ZINC05027059

 MMsINC code: MMs01915708
Type: Tautomer
Formula: C24H17NO5
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(C1=O)c1cc(ccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C24H17NO5/c26-21(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)25(23(28)22(19)27)18-13-7-12-17(14-18)24(29)30/h1-14,20,26H,(H,29,30)/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.402 g/mol  logS: -5.65586  SlogP: 4.1066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1037  Sterimol/B1: 2.54809  Sterimol/B2: 3.12653  Sterimol/B3: 5.2677
  Sterimol/B4: 9.10228  Sterimol/L: 17.2179 
 
 Surface and Volume Properties
  Accessible surface: 626.716  Positive charged surface: 340.534  Negative charged surface: 286.182  Volume: 366.125
  Hydrophobic surface: 440.445  Hydrophilic surface: 186.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01915705
IBS-ZINC05027059