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CHEMBRIDGE-ZINC04804088

 MMsINC code: MMs00787351
Type: Neutral
Formula: C8H15NO2
SMILES:   O(C(=O)C1N(CCC1)C)CC
InChI:   InChI=1/C8H15NO2/c1-3-11-8(10)7-5-4-6-9(7)2/h7H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.77619  SlogP: 0.6437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084662  Sterimol/B1: 2.73533  Sterimol/B2: 3.28231  Sterimol/B3: 3.62688
  Sterimol/B4: 4.66123  Sterimol/L: 11.7281 
 
 Surface and Volume Properties
  Accessible surface: 369.399  Positive charged surface: 303.298  Negative charged surface: 66.1012  Volume: 164.625
  Hydrophobic surface: 317.475  Hydrophilic surface: 51.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00787352
CHEMBRIDGE-ZINC04804088