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CHEMBLOCK-ZINC02192286

 MMsINC code: MMs00530325
Type: Neutral
Formula: C20H20N2O5
SMILES:   O(CCC)c1ccc(N2C(=O)C(Nc3ccc(cc3)C(O)=O)CC2=O)cc1
InChI:   InChI=1/C20H20N2O5/c1-2-11-27-16-9-7-15(8-10-16)22-18(23)12-17(19(22)24)21-14-5-3-13(4-6-14)20(25)26/h3-10,17,21H,2,11-12H2,1H3,(H,25,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.03861  SlogP: 2.9176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481822  Sterimol/B1: 2.73153  Sterimol/B2: 3.82772  Sterimol/B3: 4.6917
  Sterimol/B4: 6.54931  Sterimol/L: 20.7658 
 
 Surface and Volume Properties
  Accessible surface: 651.729  Positive charged surface: 393.156  Negative charged surface: 258.572  Volume: 341.75
  Hydrophobic surface: 444.637  Hydrophilic surface: 207.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs00530326
CHEMBLOCK-ZINC02192286