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ACROSORGANICS-ZINC02521573

 MMsINC code: MMs00013908
Type: Neutral
Formula: C6H11NO5
SMILES:   OC(=O)CN(CC(O)=O)CCO
InChI:   InChI=1/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.156 g/mol  logS: 0.72243  SlogP: -1.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227295  Sterimol/B1: 2.55472  Sterimol/B2: 3.63279  Sterimol/B3: 3.82316
  Sterimol/B4: 5.18681  Sterimol/L: 10.3201 
 
 Surface and Volume Properties
  Accessible surface: 355.066  Positive charged surface: 253.756  Negative charged surface: 101.31  Volume: 151.75
  Hydrophobic surface: 127.099  Hydrophilic surface: 227.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00013909
ACROSORGANICS-ZINC02521573