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CHEMSTAR-ZINC04525757

 MMsINC code: MMs01115143
Type: Neutral
Formula: C8H14N2O2
SMILES:   O=C(N1CCCC1)C(=O)NCC
InChI:   InChI=1/C8H14N2O2/c1-2-9-7(11)8(12)10-5-3-4-6-10/h2-6H2,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -0.70928  SlogP: -0.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396497  Sterimol/B1: 2.80219  Sterimol/B2: 2.8851  Sterimol/B3: 3.55916
  Sterimol/B4: 3.62274  Sterimol/L: 13.1403 
 
 Surface and Volume Properties
  Accessible surface: 383.415  Positive charged surface: 295.767  Negative charged surface: 87.6477  Volume: 169.75
  Hydrophobic surface: 280.184  Hydrophilic surface: 103.231
 
 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.