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PUBCHEM-ZINC05502754

 MMsINC code: MMs03289733
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NCCCCC)CC(C)(C)C
InChI:   InChI=1/C11H23NO/c1-5-6-7-8-12-10(13)9-11(2,3)4/h5-9H2,1-4H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -3.07732  SlogP: 2.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531076  Sterimol/B1: 2.64702  Sterimol/B2: 3.36862  Sterimol/B3: 3.62387
  Sterimol/B4: 3.62421  Sterimol/L: 15.8966 
 
 Surface and Volume Properties
  Accessible surface: 459.57  Positive charged surface: 355.602  Negative charged surface: 103.969  Volume: 220.375
  Hydrophobic surface: 351.137  Hydrophilic surface: 108.433
 
 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.