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PUBCHEM-ZINC03869559

 MMsINC code: MMs03078657
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)CC(N)CCCN
InChI:   InChI=1/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.73343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.74544  SlogP: -0.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078542  Sterimol/B1: 2.55597  Sterimol/B2: 3.09271  Sterimol/B3: 3.14765
  Sterimol/B4: 3.46568  Sterimol/L: 12.8501 
 
 Surface and Volume Properties
  Accessible surface: 353.793  Positive charged surface: 272.269  Negative charged surface: 81.524  Volume: 147.625
  Hydrophobic surface: 151.115  Hydrophilic surface: 202.678
 
 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


MMs03078658
PUBCHEM-ZINC03869559