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PUBCHEM-ZINC05417986

 MMsINC code: MMs03262809
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(NCCCCCC)C(C)C
InChI:   InChI=1/C10H21NO/c1-4-5-6-7-8-11-10(12)9(2)3/h9H,4-8H2,1-3H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.14152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.24865  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336375  Sterimol/B1: 2.87577  Sterimol/B2: 3.05143  Sterimol/B3: 3.09537
  Sterimol/B4: 3.91636  Sterimol/L: 15.8993 
 
 Surface and Volume Properties
  Accessible surface: 445.686  Positive charged surface: 342.699  Negative charged surface: 102.986  Volume: 203
  Hydrophobic surface: 341.96  Hydrophilic surface: 103.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.