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PUBCHEM-ZINC06487219

 MMsINC code: MMs03762042
Type: Neutral
Formula: C8H20N2O2
SMILES:   OCC(NCCNC(CO)C)C
InChI:   InChI=1/C8H20N2O2/c1-7(5-11)9-3-4-10-8(2)6-12/h7-12H,3-6H2,1-2H3/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.26 g/mol  logS: 0.62624  SlogP: -1.0728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905057  Sterimol/B1: 2.17881  Sterimol/B2: 3.2696  Sterimol/B3: 3.71008
  Sterimol/B4: 4.58712  Sterimol/L: 13.1576 
 
 Surface and Volume Properties
  Accessible surface: 431.248  Positive charged surface: 359.212  Negative charged surface: 72.0356  Volume: 192.75
  Hydrophobic surface: 271.748  Hydrophilic surface: 159.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03762043
PUBCHEM-ZINC06487219