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PUBCHEM-ZINC05411128

 MMsINC code: MMs03260379
Type: Neutral
Formula: C12H22N2O6
SMILES:   OC(C(CCC(N)C(O)=O)C=O)CCCC(N)C(O)=O
InChI:   InChI=1/C12H22N2O6/c13-8(11(17)18)2-1-3-10(16)7(6-15)4-5-9(14)12(19)20/h6-10,16H,1-5,13-14H2,(H,17,18)(H,19,20)/t7-,8+,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.9266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.316 g/mol  logS: 0.43972  SlogP: -1.0633  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0510766  Sterimol/B1: 3.3344  Sterimol/B2: 3.38587  Sterimol/B3: 3.74181
  Sterimol/B4: 4.51757  Sterimol/L: 17.2943 
 
 Surface and Volume Properties
  Accessible surface: 548.016  Positive charged surface: 371.431  Negative charged surface: 176.585  Volume: 267.125
  Hydrophobic surface: 181.012  Hydrophilic surface: 367.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.