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PUBCHEM-ZINC06206085

 MMsINC code: MMs03613814
Type: Neutral
Formula: C13H16N2O4
SMILES:   O=C1NC(=O)N(C=C1)C1CCC(=CC1)C(OCC)=O
InChI:   InChI=1/C13H16N2O4/c1-2-19-12(17)9-3-5-10(6-4-9)15-8-7-11(16)14-13(15)18/h3,7-8,10H,2,4-6H2,1H3,(H,14,16,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=11.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.281 g/mol  logS: -1.6723  SlogP: 1.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662225  Sterimol/B1: 2.27778  Sterimol/B2: 3.37917  Sterimol/B3: 3.83728
  Sterimol/B4: 5.12216  Sterimol/L: 16.8554 
 
 Surface and Volume Properties
  Accessible surface: 486.685  Positive charged surface: 314.966  Negative charged surface: 171.718  Volume: 242.125
  Hydrophobic surface: 303.822  Hydrophilic surface: 182.863
 
 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.