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PUBCHEM-ZINC05591367

 MMsINC code: MMs03315925
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NC(CC)CC)C(CCC)C
InChI:   InChI=1/C11H23NO/c1-5-8-9(4)11(13)12-10(6-2)7-3/h9-10H,5-8H2,1-4H3,(H,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.26241  SlogP: 2.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118857  Sterimol/B1: 2.51968  Sterimol/B2: 4.28182  Sterimol/B3: 4.60765
  Sterimol/B4: 5.07652  Sterimol/L: 13.3631 
 
 Surface and Volume Properties
  Accessible surface: 440.889  Positive charged surface: 325.644  Negative charged surface: 115.245  Volume: 217.875
  Hydrophobic surface: 335.398  Hydrophilic surface: 105.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.