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ACROSORGANICS-ZINC01587260

 MMsINC code: MMs00009592
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(=O)CNC(CO)(CO)CO
InChI:   InChI=1/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.2543  SlogP: -2.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227297  Sterimol/B1: 2.89632  Sterimol/B2: 3.69735  Sterimol/B3: 4.53318
  Sterimol/B4: 4.56235  Sterimol/L: 11.4557 
 
 Surface and Volume Properties
  Accessible surface: 361.681  Positive charged surface: 273.7  Negative charged surface: 87.9812  Volume: 157.625
  Hydrophobic surface: 115.428  Hydrophilic surface: 246.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00009593
ACROSORGANICS-ZINC01587260