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ACROSORGANICS-ZINC03861209

 MMsINC code: MMs00015781
Type: Neutral
Formula: C11H18N2O9
SMILES:   OC(CN(CC(O)=O)CC(O)=O)CN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=128.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.27 g/mol  logS: 0.83286  SlogP: -2.7103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114672  Sterimol/B1: 2.62278  Sterimol/B2: 4.57146  Sterimol/B3: 4.676
  Sterimol/B4: 5.31927  Sterimol/L: 14.2724 
 
 Surface and Volume Properties
  Accessible surface: 529.351  Positive charged surface: 347.275  Negative charged surface: 182.076  Volume: 265
  Hydrophobic surface: 158.915  Hydrophilic surface: 370.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 11  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00015782
ACROSORGANICS-ZINC03861209