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PUBCHEM-ZINC06293251

 MMsINC code: MMs03660753
Type: Neutral
Formula: C6H14N2O3
SMILES:   O1C(CN)C(O)CC(N)C1O
InChI:   InChI=1/C6H14N2O3/c7-2-5-4(9)1-3(8)6(10)11-5/h3-6,9-10H,1-2,7-8H2/t3-,4+,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 1.05784  SlogP: -2.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229112  Sterimol/B1: 2.55161  Sterimol/B2: 2.7023  Sterimol/B3: 4.12002
  Sterimol/B4: 5.63113  Sterimol/L: 9.75626 
 
 Surface and Volume Properties
  Accessible surface: 342.278  Positive charged surface: 286.153  Negative charged surface: 56.1246  Volume: 149.25
  Hydrophobic surface: 146.343  Hydrophilic surface: 195.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03660754
PUBCHEM-ZINC06293251