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PUBCHEM-ZINC06293744

 MMsINC code: MMs03661308
Type: Ionized
Formula: C9H11NO6-2
SMILES:   O=C(CCCC(NC(=O)C)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=54.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.188 g/mol  logS: -0.89986  SlogP: -3.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844943  Sterimol/B1: 2.27477  Sterimol/B2: 2.78268  Sterimol/B3: 3.71221
  Sterimol/B4: 7.25097  Sterimol/L: 12.9471 
 
 Surface and Volume Properties
  Accessible surface: 437.956  Positive charged surface: 209.616  Negative charged surface: 228.34  Volume: 197.125
  Hydrophobic surface: 172.578  Hydrophilic surface: 265.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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: 1
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Parent related molecule:


MMs03661307
PUBCHEM-ZINC06293744