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ENAMINE-ZINC03509571

 MMsINC code: MMs01481888
Type: Neutral
Formula: C15H20N2O6
SMILES:   O(CC(OCC(=O)NCCC(C)C)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H20N2O6/c1-11(2)7-8-16-14(18)9-23-15(19)10-22-13-6-4-3-5-12(13)17(20)21/h3-6,11H,7-10H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=81.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.333 g/mol  logS: -4.36565  SlogP: 1.6791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0120583  Sterimol/B1: 2.34837  Sterimol/B2: 3.66344  Sterimol/B3: 4.14677
  Sterimol/B4: 5.11261  Sterimol/L: 20.7325 
 
 Surface and Volume Properties
  Accessible surface: 602.966  Positive charged surface: 370.851  Negative charged surface: 232.115  Volume: 297.5
  Hydrophobic surface: 395.081  Hydrophilic surface: 207.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.