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NCID-ZINC04683946

 MMsINC code: MMs02393292
Type: Neutral
Formula: C12H20N2O8
SMILES:   OC(=O)CN(CCCCN(CC(O)=O)CC(O)=O)CC(O)=O
InChI:   InChI=1/C12H20N2O8/c15-9(16)5-13(6-10(17)18)3-1-2-4-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=93.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.298 g/mol  logS: 0.22678  SlogP: -1.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151071  Sterimol/B1: 3.89814  Sterimol/B2: 3.93602  Sterimol/B3: 4.41529
  Sterimol/B4: 4.70037  Sterimol/L: 13.9 
 
 Surface and Volume Properties
  Accessible surface: 569.902  Positive charged surface: 379.428  Negative charged surface: 190.474  Volume: 278.25
  Hydrophobic surface: 201.255  Hydrophilic surface: 368.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02393293
NCID-ZINC04683946