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PUBCHEM-ZINC02029854

 MMsINC code: MMs02858766
Type: Neutral
Formula: C6H14N2O2
SMILES:   O(CC)C(=O)NCN(C)C
InChI:   InChI=1/C6H14N2O2/c1-4-10-6(9)7-5-8(2)3/h4-5H2,1-3H3,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-20.0644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.22947  SlogP: 0.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678831  Sterimol/B1: 2.60761  Sterimol/B2: 3.19092  Sterimol/B3: 3.47101
  Sterimol/B4: 3.91489  Sterimol/L: 12.2167 
 
 Surface and Volume Properties
  Accessible surface: 368.563  Positive charged surface: 314.741  Negative charged surface: 53.8225  Volume: 155
  Hydrophobic surface: 273.013  Hydrophilic surface: 95.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.