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PUBCHEM-ZINC05591552

 MMsINC code: MMs03316083
Type: Neutral
Formula: C10H21NO
SMILES:   O=C(N(CC)CC)CC(C)(C)C
InChI:   InChI=1/C10H21NO/c1-6-11(7-2)9(12)8-10(3,4)5/h6-8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.284 g/mol  logS: -2.06633  SlogP: 2.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169459  Sterimol/B1: 2.10947  Sterimol/B2: 2.80947  Sterimol/B3: 3.84003
  Sterimol/B4: 6.68001  Sterimol/L: 11.0688 
 
 Surface and Volume Properties
  Accessible surface: 399.529  Positive charged surface: 295.031  Negative charged surface: 104.498  Volume: 203
  Hydrophobic surface: 294.217  Hydrophilic surface: 105.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.