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PUBCHEM-ZINC05113384

 MMsINC code: MMs03201652
Type: Neutral
Formula: C11H18N2O8
SMILES:   OC(=O)CN(CC(=O)CO)CCN(CC(O)=O)CC(O)=O
InChI:   InChI=1/C11H18N2O8/c14-7-8(15)3-12(4-9(16)17)1-2-13(5-10(18)19)6-11(20)21/h14H,1-7H2,(H,16,17)(H,18,19)(H,20,21)

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Potential Energy
Epot(MMFF94)=110.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.271 g/mol  logS: 0.49735  SlogP: -2.5944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0695121  Sterimol/B1: 2.66782  Sterimol/B2: 3.44404  Sterimol/B3: 5.60664
  Sterimol/B4: 6.09147  Sterimol/L: 13.0994 
 
 Surface and Volume Properties
  Accessible surface: 532.005  Positive charged surface: 357.55  Negative charged surface: 174.455  Volume: 261.5
  Hydrophobic surface: 181.415  Hydrophilic surface: 350.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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


MMs03201653
PUBCHEM-ZINC05113384