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CHEMBLOCK-ZINC04577008

 MMsINC code: MMs00558524
Type: Neutral
Formula: C21H20N2O5
SMILES:   O=C1N(CCCCCC(=O)Nc2cc(ccc2)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C21H20N2O5/c24-18(22-15-8-6-7-14(13-15)21(27)28)11-2-1-5-12-23-19(25)16-9-3-4-10-17(16)20(23)26/h3-4,6-10,13H,1-2,5,11-12H2,(H,22,24)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.4 g/mol  logS: -4.38779  SlogP: 3.1799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325194  Sterimol/B1: 3.86479  Sterimol/B2: 4.00082  Sterimol/B3: 4.17196
  Sterimol/B4: 6.09139  Sterimol/L: 20.4692 
 
 Surface and Volume Properties
  Accessible surface: 678.592  Positive charged surface: 407.407  Negative charged surface: 271.185  Volume: 354.625
  Hydrophobic surface: 462.269  Hydrophilic surface: 216.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00558525
CHEMBLOCK-ZINC04577008