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PUBCHEM-ZINC01529478

 MMsINC code: MMs02812898
Type: Neutral
Formula: C6H14N2O3
SMILES:   OC1C(O)C(N)CC(N)C1O
InChI:   InChI=1/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/t2-,3+,4+,5-,6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 1.28375  SlogP: -2.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217056  Sterimol/B1: 2.52942  Sterimol/B2: 2.94499  Sterimol/B3: 3.30435
  Sterimol/B4: 5.37847  Sterimol/L: 9.07112 
 
 Surface and Volume Properties
  Accessible surface: 331.637  Positive charged surface: 263.127  Negative charged surface: 68.5098  Volume: 150.625
  Hydrophobic surface: 96.6283  Hydrophilic surface: 235.0087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02812899
PUBCHEM-ZINC01529478