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NCID-ZINC04791841

 MMsINC code: MMs02406232
Type: Neutral
Formula: C14H24O2
SMILES:   O(C(=O)C)\C\1=C\CCCCCCCCCC/1
InChI:   InChI=1/C14H24O2/c1-13(15)16-14-11-9-7-5-3-2-4-6-8-10-12-14/h11H,2-10,12H2,1H3/b14-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.344 g/mol  logS: -4.2069  SlogP: 4.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185127  Sterimol/B1: 2.29121  Sterimol/B2: 4.91673  Sterimol/B3: 5.03601
  Sterimol/B4: 5.18095  Sterimol/L: 12.7937 
 
 Surface and Volume Properties
  Accessible surface: 454.157  Positive charged surface: 334.924  Negative charged surface: 119.233  Volume: 248.625
  Hydrophobic surface: 414.42  Hydrophilic surface: 39.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.