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PUBCHEM-ZINC05113471

 MMsINC code: MMs03201727
Type: Neutral
Formula: C6H16N2O2
SMILES:   OC(C(O)CCN)CCN
InChI:   InChI=1/C6H16N2O2/c7-3-1-5(9)6(10)2-4-8/h5-6,9-10H,1-4,7-8H2/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=14.9591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 1.02828  SlogP: -1.5942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836194  Sterimol/B1: 2.56867  Sterimol/B2: 3.16431  Sterimol/B3: 3.28226
  Sterimol/B4: 3.7071  Sterimol/L: 12.9268 
 
 Surface and Volume Properties
  Accessible surface: 359.079  Positive charged surface: 296.084  Negative charged surface: 62.9953  Volume: 155.25
  Hydrophobic surface: 162.767  Hydrophilic surface: 196.312
 
 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


MMs03201728
PUBCHEM-ZINC05113471