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PUBCHEM-ZINC04203658

 MMsINC code: MMs03099721
Type: Neutral
Formula: C8H16N2O2
SMILES:   O(C(C)(C)C)C(=O)N1CC(N)C1
InChI:   InChI=1/C8H16N2O2/c1-8(2,3)12-7(11)10-4-6(9)5-10/h6H,4-5,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -0.55577  SlogP: 0.5644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107969  Sterimol/B1: 2.29934  Sterimol/B2: 2.85387  Sterimol/B3: 4.12139
  Sterimol/B4: 4.92296  Sterimol/L: 12.3143 
 
 Surface and Volume Properties
  Accessible surface: 398.664  Positive charged surface: 219.185  Negative charged surface: 84.6056  Volume: 179.875
  Hydrophobic surface: 229.318  Hydrophilic surface: 169.346
 
 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.