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PUBCHEM-ZINC05575117

 MMsINC code: MMs03311354
Type: Neutral
Formula: C12H22N2O6
SMILES:   O(CC)C(=O)NC(CCCCNC(OCC)=O)C(O)=O
InChI:   InChI=1/C12H22N2O6/c1-3-19-11(17)13-8-6-5-7-9(10(15)16)14-12(18)20-4-2/h9H,3-8H2,1-2H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.316 g/mol  logS: -1.34489  SlogP: 1.1021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257293  Sterimol/B1: 2.57831  Sterimol/B2: 3.36336  Sterimol/B3: 4.72397
  Sterimol/B4: 6.86044  Sterimol/L: 18.56 
 
 Surface and Volume Properties
  Accessible surface: 594.768  Positive charged surface: 435.993  Negative charged surface: 158.775  Volume: 275.875
  Hydrophobic surface: 340.063  Hydrophilic surface: 254.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03311355
PUBCHEM-ZINC05575117