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IBS-ZINC04728791

 MMsINC code: MMs01889640
Type: Neutral
Formula: C14H24O
SMILES:   O=C(C)/C/1=C\CCCCCCCCCC\1
InChI:   InChI=1/C14H24O/c1-13(15)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)=52.9333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -4.79255  SlogP: 4.4164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162747  Sterimol/B1: 2.49674  Sterimol/B2: 3.9751  Sterimol/B3: 4.8416
  Sterimol/B4: 4.95742  Sterimol/L: 11.9226 
 
 Surface and Volume Properties
  Accessible surface: 427.068  Positive charged surface: 299.775  Negative charged surface: 127.293  Volume: 238.375
  Hydrophobic surface: 377.823  Hydrophilic surface: 49.245
 
 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.