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PUBCHEM-ZINC05196915

 MMsINC code: MMs03223140
Type: Neutral
Formula: C8H14N2O2
SMILES:   O=C1N(CCC1)CCNC(=O)C
InChI:   InChI=1/C8H14N2O2/c1-7(11)9-4-6-10-5-2-3-8(10)12/h2-6H2,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.53933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -0.06958  SlogP: -0.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858821  Sterimol/B1: 3.32461  Sterimol/B2: 3.34545  Sterimol/B3: 3.39116
  Sterimol/B4: 4.14909  Sterimol/L: 12.7068 
 
 Surface and Volume Properties
  Accessible surface: 387.004  Positive charged surface: 279.929  Negative charged surface: 107.075  Volume: 171
  Hydrophobic surface: 290.479  Hydrophilic surface: 96.525
 
 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.