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ACROSORGANICS-ZINC01719650

 MMsINC code: MMs00011630
Type: Neutral
Formula: C11H18N2O8
SMILES:   OC(=O)CN(C(CN(CC(O)=O)CC(O)=O)C)CC(O)=O
InChI:   InChI=1/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=117.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.271 g/mol  logS: 0.30311  SlogP: -1.6827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.416509  Sterimol/B1: 2.46766  Sterimol/B2: 4.68765  Sterimol/B3: 6.06712
  Sterimol/B4: 6.58224  Sterimol/L: 11.461 
 
 Surface and Volume Properties
  Accessible surface: 479.109  Positive charged surface: 319.953  Negative charged surface: 159.156  Volume: 256
  Hydrophobic surface: 152.26  Hydrophilic surface: 326.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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: 0
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Ions/Tautomers related molecules


MMs00011631
ACROSORGANICS-ZINC01719650