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PUBCHEM-ZINC03954587

 MMsINC code: MMs03085191
Type: Neutral
Formula: C5H14N2O2
SMILES:   OC(CNCCN)CO
InChI:   InChI=1/C5H14N2O2/c6-1-2-7-3-5(9)4-8/h5,7-9H,1-4,6H2/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.179 g/mol  logS: 1.35624  SlogP: -2.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633714  Sterimol/B1: 2.5683  Sterimol/B2: 2.98934  Sterimol/B3: 3.06922
  Sterimol/B4: 3.2502  Sterimol/L: 12.8041 
 
 Surface and Volume Properties
  Accessible surface: 349.181  Positive charged surface: 291.941  Negative charged surface: 57.2393  Volume: 139.5
  Hydrophobic surface: 172.788  Hydrophilic surface: 176.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03085192
PUBCHEM-ZINC03954587