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ACROSORGANICS-ZINC02446417

 MMsINC code: MMs00013627
Type: Neutral
Formula: C6H9NO5
SMILES:   OC(=O)C(NC(=O)C)CC(O)=O
InChI:   InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.57967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: 0.35593  SlogP: -0.9496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119342  Sterimol/B1: 2.71749  Sterimol/B2: 3.38218  Sterimol/B3: 3.92431
  Sterimol/B4: 5.69105  Sterimol/L: 9.79946 
 
 Surface and Volume Properties
  Accessible surface: 352.578  Positive charged surface: 206.897  Negative charged surface: 145.681  Volume: 147.75
  Hydrophobic surface: 131.167  Hydrophilic surface: 221.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00013628
ACROSORGANICS-ZINC02446417