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PUBCHEM-ZINC05820111

 MMsINC code: MMs03399135
Type: Neutral
Formula: C9H19NO2
SMILES:   OC(CNC(=O)CCCCC)C
InChI:   InChI=1/C9H19NO2/c1-3-4-5-6-9(12)10-7-8(2)11/h8,11H,3-7H2,1-2H3,(H,10,12)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.32347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.256 g/mol  logS: -1.64257  SlogP: 1.0637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347904  Sterimol/B1: 2.68773  Sterimol/B2: 2.9896  Sterimol/B3: 3.03247
  Sterimol/B4: 3.45296  Sterimol/L: 15.864 
 
 Surface and Volume Properties
  Accessible surface: 432.613  Positive charged surface: 333.024  Negative charged surface: 99.5892  Volume: 190.25
  Hydrophobic surface: 298.612  Hydrophilic surface: 134.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.