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AURORAFEINCHEMIE-ZINC04295689

 MMsINC code: MMs00469362
Type: Neutral
Formula: C13H23N3O3
SMILES:   O1CCN(CC1)CCN1C(=O)C(NC1=O)CC(C)C
InChI:   InChI=1/C13H23N3O3/c1-10(2)9-11-12(17)16(13(18)14-11)4-3-15-5-7-19-8-6-15/h10-11H,3-9H2,1-2H3,(H,14,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=33.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.345 g/mol  logS: -1.78328  SlogP: 0.2851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074983  Sterimol/B1: 2.32726  Sterimol/B2: 2.8264  Sterimol/B3: 5.05123
  Sterimol/B4: 5.10941  Sterimol/L: 15.5078 
 
 Surface and Volume Properties
  Accessible surface: 520.779  Positive charged surface: 400.424  Negative charged surface: 120.355  Volume: 265.875
  Hydrophobic surface: 363.289  Hydrophilic surface: 157.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00469363
AURORAFEINCHEMIE-ZINC04295689