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SIAL-ZINC04529315

 MMsINC code: MMs03917090
Type: Neutral
Formula: C12H20N2O8
SMILES:   OC(=O)CCN(CCN(CCC(O)=O)CC(O)=O)CC(O)=O
InChI:   InChI=1/C12H20N2O8/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=52.4611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.298 g/mol  logS: 0.86648  SlogP: -1.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271455  Sterimol/B1: 3.41186  Sterimol/B2: 4.25767  Sterimol/B3: 5.73564
  Sterimol/B4: 5.95037  Sterimol/L: 14.0989 
 
 Surface and Volume Properties
  Accessible surface: 563.514  Positive charged surface: 364.807  Negative charged surface: 198.706  Volume: 277.5
  Hydrophobic surface: 183.651  Hydrophilic surface: 379.863
 
 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


MMs03917091
SIAL-ZINC04529315