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PUBCHEM-ZINC05851473

 MMsINC code: MMs03416989
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3674 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: 0.133601  Sterimol/B1: 2.73357  Sterimol/B2: 3.30882  Sterimol/B3: 3.44702
  Sterimol/B4: 4.79615  Sterimol/L: 10.7086 
 
 Surface and Volume Properties
  Accessible surface: 345.277  Positive charged surface: 285.784  Negative charged surface: 59.4932  Volume: 151.125
  Hydrophobic surface: 132.031  Hydrophilic surface: 213.246
 
 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


MMs03416990
PUBCHEM-ZINC05851473