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PUBCHEM-ZINC06036601

 MMsINC code: MMs03506499
Type: Neutral
Formula: C8H20N2O2
SMILES:   OC(CNCCNCC(O)C)C
InChI:   InChI=1/C8H20N2O2/c1-7(11)5-9-3-4-10-6-8(2)12/h7-12H,3-6H2,1-2H3/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4225 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: 0.0442589  Sterimol/B1: 2.72371  Sterimol/B2: 3.20767  Sterimol/B3: 3.22246
  Sterimol/B4: 3.61713  Sterimol/L: 15.7995 
 
 Surface and Volume Properties
  Accessible surface: 441.772  Positive charged surface: 352.117  Negative charged surface: 89.6548  Volume: 192.375
  Hydrophobic surface: 275.68  Hydrophilic surface: 166.092
 
 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


MMs03506500
PUBCHEM-ZINC06036601