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ASINEX-ZINC04065743

 MMsINC code: MMs00300127
Type: Neutral
Formula: C18H23N3O6
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)NC(C)=C1C(OCC(CCC)C)=O
InChI:   InChI=1/C18H23N3O6/c1-4-5-10(2)9-27-17(23)15-11(3)19-18(24)20-16(15)12-6-7-14(22)13(8-12)21(25)26/h6-8,10,16,22H,4-5,9H2,1-3H3,(H2,19,20,24)/t10-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.397 g/mol  logS: -4.70703  SlogP: 3.0032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130436  Sterimol/B1: 4.08981  Sterimol/B2: 4.47607  Sterimol/B3: 6.20925
  Sterimol/B4: 6.9328  Sterimol/L: 16.0796 
 
 Surface and Volume Properties
  Accessible surface: 615.888  Positive charged surface: 360.392  Negative charged surface: 255.496  Volume: 342.875
  Hydrophobic surface: 339.059  Hydrophilic surface: 276.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.