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PUBCHEM-ZINC05113384

 MMsINC code: MMs03201653
Type: Ionized
Formula: C11H16N2O8-2
SMILES:   OCC(=O)CN(CC[NH+](CC(=O)[O-])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)/p-2

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Potential Energy
Epot(MMFF94)=96.0172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.255 g/mol  logS: -0.25961  SlogP: -8.0156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0993594  Sterimol/B1: 2.90544  Sterimol/B2: 4.28526  Sterimol/B3: 4.45521
  Sterimol/B4: 5.56117  Sterimol/L: 13.5224 
 
 Surface and Volume Properties
  Accessible surface: 508.718  Positive charged surface: 269.082  Negative charged surface: 239.636  Volume: 261.25
  Hydrophobic surface: 174.533  Hydrophilic surface: 334.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 6  Basic groups: 1
  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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Parent related molecule:


MMs03201652
PUBCHEM-ZINC05113384