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CHEMBLOCK-ZINC01430638

 MMsINC code: MMs00523628
Type: Neutral
Formula: C16H19N3O5
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cn(nc1)CCCC(O)=O
InChI:   InChI=1/C16H19N3O5/c1-23-13-6-11(7-14(8-13)24-2)16(22)18-12-9-17-19(10-12)5-3-4-15(20)21/h6-10H,3-5H2,1-2H3,(H,18,22)(H,20,21)

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Potential Energy
Epot(MMFF94)=67.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.344 g/mol  logS: -1.86521  SlogP: 2.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200455  Sterimol/B1: 2.36573  Sterimol/B2: 3.24861  Sterimol/B3: 3.75057
  Sterimol/B4: 7.03279  Sterimol/L: 20.2915 
 
 Surface and Volume Properties
  Accessible surface: 610.118  Positive charged surface: 445.071  Negative charged surface: 165.048  Volume: 306.25
  Hydrophobic surface: 419.078  Hydrophilic surface: 191.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00523629
CHEMBLOCK-ZINC01430638