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PUBCHEM-ZINC00002237

 MMsINC code: MMs02625576
Type: Neutral
Formula: C11H23NO
SMILES:   O=C(N)C(CCC)(CCC)CCC
InChI:   InChI=1/C11H23NO/c1-4-7-11(8-5-2,9-6-3)10(12)13/h4-9H2,1-3H3,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.311 g/mol  logS: -3.57309  SlogP: 2.8584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213865  Sterimol/B1: 2.24845  Sterimol/B2: 3.33514  Sterimol/B3: 3.78621
  Sterimol/B4: 8.19271  Sterimol/L: 12.2453 
 
 Surface and Volume Properties
  Accessible surface: 423.62  Positive charged surface: 298.831  Negative charged surface: 124.789  Volume: 214.625
  Hydrophobic surface: 275.386  Hydrophilic surface: 148.234
 
 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.