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PUBCHEM-ZINC05591476

 MMsINC code: MMs03316029
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NC(CCC)C)C(CCC)C
InChI:   InChI=1/C11H23NO/c1-5-7-9(3)11(13)12-10(4)8-6-2/h9-10H,5-8H2,1-4H3,(H,12,13)/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.05657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.57586  SlogP: 2.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934111  Sterimol/B1: 2.53315  Sterimol/B2: 3.81785  Sterimol/B3: 4.46629
  Sterimol/B4: 5.0057  Sterimol/L: 14.4673 
 
 Surface and Volume Properties
  Accessible surface: 453.513  Positive charged surface: 336.286  Negative charged surface: 117.227  Volume: 219.5
  Hydrophobic surface: 343.19  Hydrophilic surface: 110.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.