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PUBCHEM-ZINC03639080

 MMsINC code: MMs03030651
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NCCC)C(CCC)CCC
InChI:   InChI=1/C11H23NO/c1-4-7-10(8-5-2)11(13)12-9-6-3/h10H,4-9H2,1-3H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.64316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -2.76387  SlogP: 2.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618772  Sterimol/B1: 2.02613  Sterimol/B2: 2.69077  Sterimol/B3: 3.113
  Sterimol/B4: 9.05895  Sterimol/L: 13.2243 
 
 Surface and Volume Properties
  Accessible surface: 462.974  Positive charged surface: 356.198  Negative charged surface: 106.776  Volume: 218.75
  Hydrophobic surface: 365.31  Hydrophilic surface: 97.664
 
 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.