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NCID-ZINC01628323

 MMsINC code: MMs02274158
Type: Neutral
Formula: C8H16N2O2
SMILES:   O(CC)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C8H16N2O2/c1-3-12-8(11)10-6-4-9(2)5-7-10/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.228 g/mol  logS: -0.10788  SlogP: 0.3903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696454  Sterimol/B1: 2.72843  Sterimol/B2: 2.86248  Sterimol/B3: 3.63922
  Sterimol/B4: 4.82607  Sterimol/L: 13.1623 
 
 Surface and Volume Properties
  Accessible surface: 391.351  Positive charged surface: 343.325  Negative charged surface: 48.0261  Volume: 179.625
  Hydrophobic surface: 330.974  Hydrophilic surface: 60.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02274159
NCID-ZINC01628323