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NCID-ZINC01765578

 MMsINC code: MMs02369509
Type: Neutral
Formula: C14H26O
SMILES:   O=C(CC1CCCCC1)C(CCC)CC
InChI:   InChI=1/C14H26O/c1-3-8-13(4-2)14(15)11-12-9-6-5-7-10-12/h12-13H,3-11H2,1-2H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -4.56164  SlogP: 4.3522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113105  Sterimol/B1: 2.46734  Sterimol/B2: 3.66292  Sterimol/B3: 4.01574
  Sterimol/B4: 7.70552  Sterimol/L: 13.5276 
 
 Surface and Volume Properties
  Accessible surface: 483.485  Positive charged surface: 372.415  Negative charged surface: 111.07  Volume: 246.125
  Hydrophobic surface: 426.429  Hydrophilic surface: 57.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.