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NCID-ZINC01670502

 MMsINC code: MMs02306525
Type: Neutral
Formula: C8H13NO2
SMILES:   O=C1N(CC(C)C)C(=O)CC1
InChI:   InChI=1/C8H13NO2/c1-6(2)5-9-7(10)3-4-8(9)11/h6H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.17778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.68786  SlogP: 0.7914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135109  Sterimol/B1: 2.21571  Sterimol/B2: 2.40642  Sterimol/B3: 3.75574
  Sterimol/B4: 5.45041  Sterimol/L: 10.2808 
 
 Surface and Volume Properties
  Accessible surface: 344.235  Positive charged surface: 229.904  Negative charged surface: 114.331  Volume: 157.125
  Hydrophobic surface: 234.782  Hydrophilic surface: 109.453
 
 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: no related molecules available.