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PUBCHEM-ZINC05113258

 MMsINC code: MMs03201597
Type: Neutral
Formula: C4H10N2O2
SMILES:   OCCCCNN=O
InChI:   InChI=1/C4H10N2O2/c7-4-2-1-3-5-6-8/h7H,1-4H2,(H,5,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.26777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.08375  SlogP: 0.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590894  Sterimol/B1: 2.20871  Sterimol/B2: 2.37488  Sterimol/B3: 2.37581
  Sterimol/B4: 3.01238  Sterimol/L: 12.1658 
 
 Surface and Volume Properties
  Accessible surface: 310.868  Positive charged surface: 201.123  Negative charged surface: 109.745  Volume: 115.75
  Hydrophobic surface: 233.024  Hydrophilic surface: 77.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.