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IBS-ZINC02406197

 MMsINC code: MMs01853638
Type: Neutral
Formula: C12H23N3O4
SMILES:   O1CCN(CC1)CCCNC(=O)NC(C(OC)=O)C
InChI:   InChI=1/C12H23N3O4/c1-10(11(16)18-2)14-12(17)13-4-3-5-15-6-8-19-9-7-15/h10H,3-9H2,1-2H3,(H2,13,14,17)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=25.6145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.333 g/mol  logS: -0.73085  SlogP: -0.4306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0433477  Sterimol/B1: 2.18551  Sterimol/B2: 2.55197  Sterimol/B3: 4.78385
  Sterimol/B4: 4.9171  Sterimol/L: 19.0909 
 
 Surface and Volume Properties
  Accessible surface: 553.43  Positive charged surface: 465.711  Negative charged surface: 87.7197  Volume: 268.875
  Hydrophobic surface: 420.328  Hydrophilic surface: 133.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01853639
IBS-ZINC02406197