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ASINEX-ZINC05007741

 MMsINC code: MMs00435003
Type: Neutral
Formula: C7H14N2O2
SMILES:   O1CCN(CC1)CCC(=O)N
InChI:   InChI=1/C7H14N2O2/c8-7(10)1-2-9-3-5-11-6-4-9/h1-6H2,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.201 g/mol  logS: 0.05961  SlogP: -0.806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811504  Sterimol/B1: 2.39539  Sterimol/B2: 3.02726  Sterimol/B3: 3.02865
  Sterimol/B4: 5.17429  Sterimol/L: 11.7301 
 
 Surface and Volume Properties
  Accessible surface: 354.482  Positive charged surface: 295.707  Negative charged surface: 58.7743  Volume: 157.375
  Hydrophobic surface: 229.812  Hydrophilic surface: 124.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00435004
ASINEX-ZINC05007741