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PUBCHEM-ZINC06564148

 MMsINC code: MMs03798287
Type: Neutral
Formula: C12H23N3O4
SMILES:   O1CCN(CC1)CCNC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C12H23N3O4/c1-9(2)10(11(16)17)14-12(18)13-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=41.4987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.333 g/mol  logS: -0.52029  SlogP: -0.273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0415333  Sterimol/B1: 2.30078  Sterimol/B2: 2.43028  Sterimol/B3: 4.45744
  Sterimol/B4: 5.37294  Sterimol/L: 16.7065 
 
 Surface and Volume Properties
  Accessible surface: 531.607  Positive charged surface: 418.305  Negative charged surface: 113.303  Volume: 261.625
  Hydrophobic surface: 346.582  Hydrophilic surface: 185.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.