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PUBCHEM-ZINC06040004

 MMsINC code: MMs03508626
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(NCCCCC)CCCCC
InChI:   InChI=1/C11H23NO/c1-3-5-7-9-11(13)12-10-8-6-4-2/h3-10H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.27451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -3.07732  SlogP: 2.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020388  Sterimol/B1: 2.37521  Sterimol/B2: 2.37602  Sterimol/B3: 2.45295
  Sterimol/B4: 3.5218  Sterimol/L: 18.3707 
 
 Surface and Volume Properties
  Accessible surface: 482.395  Positive charged surface: 386.226  Negative charged surface: 96.1692  Volume: 219.875
  Hydrophobic surface: 386.789  Hydrophilic surface: 95.606
 
 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.