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PUBCHEM-ZINC06692977

 MMsINC code: MMs03840675
Type: Neutral
Formula: C16H20N2O5
SMILES:   O=C1NCC(N1C(OCc1ccccc1)=O)C(OC(C)(C)C)=O
InChI:   InChI=1/C16H20N2O5/c1-16(2,3)23-13(19)12-9-17-14(20)18(12)15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=38.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.345 g/mol  logS: -3.26901  SlogP: 2.3251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072148  Sterimol/B1: 2.32649  Sterimol/B2: 3.18314  Sterimol/B3: 4.08937
  Sterimol/B4: 7.58397  Sterimol/L: 16.9833 
 
 Surface and Volume Properties
  Accessible surface: 582.569  Positive charged surface: 380.228  Negative charged surface: 202.34  Volume: 299.75
  Hydrophobic surface: 407.721  Hydrophilic surface: 174.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.