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PUBCHEM-ZINC06904793

 MMsINC code: MMs03895578
Type: Neutral
Formula: C6H11NO4
SMILES:   O1C2COC1C(O)C(N)C2O
InChI:   InChI=1/C6H11NO4/c7-3-4(8)2-1-10-6(11-2)5(3)9/h2-6,8-9H,1,7H2/t2-,3-,4+,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.157 g/mol  logS: 0.65949  SlogP: -2.2094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346129  Sterimol/B1: 2.27294  Sterimol/B2: 3.57584  Sterimol/B3: 3.74247
  Sterimol/B4: 4.6148  Sterimol/L: 8.07792 
 
 Surface and Volume Properties
  Accessible surface: 310.562  Positive charged surface: 242.275  Negative charged surface: 68.2871  Volume: 137.375
  Hydrophobic surface: 126.674  Hydrophilic surface: 183.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03895579
PUBCHEM-ZINC06904793