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PUBCHEM-ZINC06613669

 MMsINC code: MMs03818748
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC1CC(N)C(N)CC1O
InChI:   InChI=1/C6H14N2O2/c7-3-1-5(9)6(10)2-4(3)8/h3-6,9-10H,1-2,7-8H2/t3-,4+,5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.87944  SlogP: -1.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277363  Sterimol/B1: 2.44532  Sterimol/B2: 2.55579  Sterimol/B3: 3.77465
  Sterimol/B4: 5.04569  Sterimol/L: 9.29128 
 
 Surface and Volume Properties
  Accessible surface: 314.112  Positive charged surface: 252.227  Negative charged surface: 61.8855  Volume: 143.125
  Hydrophobic surface: 133.001  Hydrophilic surface: 181.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03818749
PUBCHEM-ZINC06613669