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PUBCHEM-ZINC05591413

 MMsINC code: MMs03315969
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NC(CCC)C)CC(C)(C)C
InChI:   InChI=1/C11H23NO/c1-6-7-9(2)12-10(13)8-11(3,4)5/h9H,6-8H2,1-5H3,(H,12,13)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.88931  SlogP: 2.7274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972515  Sterimol/B1: 2.52662  Sterimol/B2: 3.21266  Sterimol/B3: 3.45386
  Sterimol/B4: 6.13488  Sterimol/L: 13.305 
 
 Surface and Volume Properties
  Accessible surface: 447.862  Positive charged surface: 329.389  Negative charged surface: 118.473  Volume: 217.25
  Hydrophobic surface: 328.23  Hydrophilic surface: 119.632
 
 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.