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PUBCHEM-ZINC05605628

 MMsINC code: MMs03322663
Type: Ionized
Formula: C9H12NO6-
SMILES:   O(C=C)C(=O)NC(CCC(OC)=O)C(=O)[O-]
InChI:   InChI=1/C9H13NO6/c1-3-16-9(14)10-6(8(12)13)4-5-7(11)15-2/h3,6H,1,4-5H2,2H3,(H,10,14)(H,12,13)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=22.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.196 g/mol  logS: -0.75953  SlogP: -1.0722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754272  Sterimol/B1: 2.62555  Sterimol/B2: 2.93819  Sterimol/B3: 3.31308
  Sterimol/B4: 8.08403  Sterimol/L: 13.2796 
 
 Surface and Volume Properties
  Accessible surface: 454.727  Positive charged surface: 266.694  Negative charged surface: 188.033  Volume: 202.75
  Hydrophobic surface: 234.77  Hydrophilic surface: 219.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs03322662
PUBCHEM-ZINC05605628