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CHEMSTAR-ZINC04523989

 MMsINC code: MMs01114560
Type: Neutral
Formula: C17H21N3O5
SMILES:   O(CC)C(=O)\C=C\C(=O)NNC(=O)CCC(=O)NCc1ccccc1
InChI:   InChI=1/C17H21N3O5/c1-2-25-17(24)11-10-16(23)20-19-15(22)9-8-14(21)18-12-13-6-4-3-5-7-13/h3-7,10-11H,2,8-9,12H2,1H3,(H,18,21)(H,19,22)(H,20,23)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.371 g/mol  logS: -2.99311  SlogP: 0.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147984  Sterimol/B1: 3.53667  Sterimol/B2: 3.61805  Sterimol/B3: 3.61821
  Sterimol/B4: 3.85206  Sterimol/L: 25.181 
 
 Surface and Volume Properties
  Accessible surface: 682.701  Positive charged surface: 423.511  Negative charged surface: 259.189  Volume: 332.375
  Hydrophobic surface: 452.467  Hydrophilic surface: 230.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.