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PUBCHEM-ZINC03156679

 MMsINC code: MMs03002601
Type: Neutral
Formula: C13H19N3O4
SMILES:   O(C(C)C)C(=O)NCCOC(=O)Nc1nccc(c1)C
InChI:   InChI=1/C13H19N3O4/c1-9(2)20-12(17)15-6-7-19-13(18)16-11-8-10(3)4-5-14-11/h4-5,8-9H,6-7H2,1-3H3,(H,15,17)(H,14,16,18)

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Potential Energy
Epot(MMFF94)=3.66561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -2.09464  SlogP: 2.07312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368648  Sterimol/B1: 2.16955  Sterimol/B2: 3.09542  Sterimol/B3: 3.9494
  Sterimol/B4: 6.96239  Sterimol/L: 18.1139 
 
 Surface and Volume Properties
  Accessible surface: 570.9  Positive charged surface: 414.182  Negative charged surface: 156.718  Volume: 270.125
  Hydrophobic surface: 397.245  Hydrophilic surface: 173.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.