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PEAKDALE-ZINC01743957

 MMsINC code: MMs02615620
Type: Neutral
Formula: C16H17N3O4
SMILES:   O(c1ccccc1C(=O)NCC=C)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C16H17N3O4/c1-4-9-17-15(20)11-7-5-6-8-12(11)23-16-18-13(21-2)10-14(19-16)22-3/h4-8,10H,1,9H2,2-3H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -4.03783  SlogP: 2.2019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261653  Sterimol/B1: 2.54377  Sterimol/B2: 5.23364  Sterimol/B3: 6.30399
  Sterimol/B4: 6.56797  Sterimol/L: 14.5533 
 
 Surface and Volume Properties
  Accessible surface: 577.388  Positive charged surface: 402.89  Negative charged surface: 174.499  Volume: 298.75
  Hydrophobic surface: 440.544  Hydrophilic surface: 136.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.