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PUBCHEM-ZINC05113462

 MMsINC code: MMs03201717
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-/m0/s1

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Potential Energy
Epot(MMFF94)=14.9485 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: 0.0836368  Sterimol/B1: 2.65213  Sterimol/B2: 3.09044  Sterimol/B3: 3.18599
  Sterimol/B4: 3.79532  Sterimol/L: 12.9264 
 
 Surface and Volume Properties
  Accessible surface: 360.174  Positive charged surface: 295.919  Negative charged surface: 64.2556  Volume: 155.375
  Hydrophobic surface: 164.168  Hydrophilic surface: 196.006
 
 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


MMs03201718
PUBCHEM-ZINC05113462