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ASINEX-ZINC04294749

 MMsINC code: MMs00323187
Type: Neutral
Formula: C8H15NO2
SMILES:   OC(=O)CN1CCC(CC1)C
InChI:   InChI=1/C8H15NO2/c1-7-2-4-9(5-3-7)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.75364  SlogP: 0.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098222  Sterimol/B1: 2.74506  Sterimol/B2: 3.15282  Sterimol/B3: 3.30689
  Sterimol/B4: 4.3246  Sterimol/L: 11.8512 
 
 Surface and Volume Properties
  Accessible surface: 355.938  Positive charged surface: 276.31  Negative charged surface: 79.6284  Volume: 163.125
  Hydrophobic surface: 240.271  Hydrophilic surface: 115.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.