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PUBCHEM-ZINC03128730

 MMsINC code: MMs02998058
Type: Neutral
Formula: C8H16N2O2
SMILES:   O=C(NCCCCNC(=O)C)C
InChI:   InChI=1/C8H16N2O2/c1-7(11)9-5-3-4-6-10-8(2)12/h3-6H2,1-2H3,(H,9,11)(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.21071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -0.35394  SlogP: 0.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235678  Sterimol/B1: 2.37574  Sterimol/B2: 2.51205  Sterimol/B3: 3.169
  Sterimol/B4: 3.73141  Sterimol/L: 15.7024 
 
 Surface and Volume Properties
  Accessible surface: 423.162  Positive charged surface: 304.181  Negative charged surface: 118.982  Volume: 180.125
  Hydrophobic surface: 307.085  Hydrophilic surface: 116.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.