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PUBCHEM-ZINC06264301

 MMsINC code: MMs03646256
Type: Neutral
Formula: C11H19NO
SMILES:   O=C(NCCCC)CCCC#CC
InChI:   InChI=1/C11H19NO/c1-3-5-7-8-9-11(13)12-10-6-4-2/h4,6-10H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.368855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -2.33542  SlogP: 2.09631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197828  Sterimol/B1: 2.37494  Sterimol/B2: 2.37596  Sterimol/B3: 3.04606
  Sterimol/B4: 3.25018  Sterimol/L: 18.0257 
 
 Surface and Volume Properties
  Accessible surface: 478.633  Positive charged surface: 344.96  Negative charged surface: 133.674  Volume: 212.25
  Hydrophobic surface: 363.115  Hydrophilic surface: 115.518
 
 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.