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PUBCHEM-ZINC06040003

 MMsINC code: MMs03508625
Type: Neutral
Formula: C14H25NO
SMILES:   O=C(NCCC=1CCCCC=1)CCCCC
InChI:   InChI=1/C14H25NO/c1-2-3-5-10-14(16)15-12-11-13-8-6-4-7-9-13/h8H,2-7,9-12H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.29484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.36 g/mol  logS: -3.48525  SlogP: 3.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385853  Sterimol/B1: 3.44928  Sterimol/B2: 3.55627  Sterimol/B3: 3.64905
  Sterimol/B4: 3.64947  Sterimol/L: 18.4605 
 
 Surface and Volume Properties
  Accessible surface: 525.622  Positive charged surface: 414.125  Negative charged surface: 111.498  Volume: 257.75
  Hydrophobic surface: 442.155  Hydrophilic surface: 83.467
 
 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.