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PUBCHEM-ZINC06521260

 MMsINC code: MMs03779656
Type: Neutral
Formula: C13H16N2O5
SMILES:   O1C(=CCC1N1C=C(C)C(=O)NC1=O)C(O)CC(=O)C
InChI:   InChI=1/C13H16N2O5/c1-7-6-15(13(19)14-12(7)18)11-4-3-10(20-11)9(17)5-8(2)16/h3,6,9,11,17H,4-5H2,1-2H3,(H,14,18,19)/t9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=19.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.28 g/mol  logS: -0.84582  SlogP: 0.4123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.093581  Sterimol/B1: 2.36459  Sterimol/B2: 3.69983  Sterimol/B3: 3.86124
  Sterimol/B4: 5.74501  Sterimol/L: 15.8174 
 
 Surface and Volume Properties
  Accessible surface: 503.502  Positive charged surface: 312.125  Negative charged surface: 191.377  Volume: 251.625
  Hydrophobic surface: 305.569  Hydrophilic surface: 197.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.