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PUBCHEM-ZINC06262138

 MMsINC code: MMs03645208
Type: Neutral
Formula: C14H23NO
SMILES:   O=C(NC1CCCCCC1)CCCC#CC
InChI:   InChI=1/C14H23NO/c1-2-3-4-9-12-14(16)15-13-10-7-5-6-8-11-13/h13H,4-12H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -3.27758  SlogP: 3.01901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410108  Sterimol/B1: 2.78225  Sterimol/B2: 2.98351  Sterimol/B3: 3.53962
  Sterimol/B4: 4.84869  Sterimol/L: 17.4998 
 
 Surface and Volume Properties
  Accessible surface: 511.255  Positive charged surface: 371.988  Negative charged surface: 139.267  Volume: 252.375
  Hydrophobic surface: 428.305  Hydrophilic surface: 82.95
 
 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.