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PUBCHEM-ZINC06360444

 MMsINC code: MMs03686150
Type: Neutral
Formula: C7H16N2O3
SMILES:   OCC(N)CCCCNC(O)=O
InChI:   InChI=1/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.216 g/mol  logS: 0.47827  SlogP: -0.2561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446998  Sterimol/B1: 2.56985  Sterimol/B2: 3.08113  Sterimol/B3: 3.19977
  Sterimol/B4: 3.31288  Sterimol/L: 15.212 
 
 Surface and Volume Properties
  Accessible surface: 405.613  Positive charged surface: 309.543  Negative charged surface: 96.0707  Volume: 171.5
  Hydrophobic surface: 178.131  Hydrophilic surface: 227.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03686151
PUBCHEM-ZINC06360444