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PUBCHEM-ZINC05591465

 MMsINC code: MMs03316017
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NCCC(C)C)C(CCC)C
InChI:   InChI=1/C11H23NO/c1-5-6-10(4)11(13)12-8-7-9(2)3/h9-10H,5-8H2,1-4H3,(H,12,13)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.76387  SlogP: 2.5849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379175  Sterimol/B1: 2.82179  Sterimol/B2: 2.87845  Sterimol/B3: 3.04616
  Sterimol/B4: 4.62531  Sterimol/L: 15.8672 
 
 Surface and Volume Properties
  Accessible surface: 459.851  Positive charged surface: 343.639  Negative charged surface: 116.212  Volume: 219
  Hydrophobic surface: 338.044  Hydrophilic surface: 121.807
 
 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.