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PUBCHEM-ZINC05426289

 MMsINC code: MMs03266964
Type: Neutral
Formula: C8H15NO2
SMILES:   OC1CC2NC(CC2)C1CO
InChI:   InChI=1/C8H15NO2/c10-4-6-7-2-1-5(9-7)3-8(6)11/h5-11H,1-4H2/t5-,6-,7+,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: 0.06828  SlogP: -0.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289412  Sterimol/B1: 2.27848  Sterimol/B2: 3.54672  Sterimol/B3: 4.35026
  Sterimol/B4: 4.5029  Sterimol/L: 9.77285 
 
 Surface and Volume Properties
  Accessible surface: 335.133  Positive charged surface: 275.397  Negative charged surface: 59.736  Volume: 155.75
  Hydrophobic surface: 217.227  Hydrophilic surface: 117.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03266965
PUBCHEM-ZINC05426289