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CHEMBLOCK-ZINC00052655

 MMsINC code: MMs00489863
Type: Neutral
Formula: C18H18N2O4
SMILES:   OC(=O)c1ccc(NC(=O)c2cc(NC(=O)CCC)ccc2)cc1
InChI:   InChI=1/C18H18N2O4/c1-2-4-16(21)19-15-6-3-5-13(11-15)17(22)20-14-9-7-12(8-10-14)18(23)24/h3,5-11H,2,4H2,1H3,(H,19,21)(H,20,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -4.25071  SlogP: 3.3757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217241  Sterimol/B1: 2.46254  Sterimol/B2: 2.78922  Sterimol/B3: 3.1995
  Sterimol/B4: 9.05534  Sterimol/L: 18.5648 
 
 Surface and Volume Properties
  Accessible surface: 601.729  Positive charged surface: 367.88  Negative charged surface: 233.849  Volume: 307.75
  Hydrophobic surface: 399.846  Hydrophilic surface: 201.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00489864
CHEMBLOCK-ZINC00052655