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NCID-ZINC04705609

 MMsINC code: MMs02394261
Type: Neutral
Formula: C14H28O
SMILES:   OC(CCC)C1CC(CCC1C)C(C)C
InChI:   InChI=1/C14H28O/c1-5-6-14(15)13-9-12(10(2)3)8-7-11(13)4/h10-15H,5-9H2,1-4H3/t11-,12+,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.377 g/mol  logS: -4.66745  SlogP: 3.8558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187767  Sterimol/B1: 2.91521  Sterimol/B2: 3.34665  Sterimol/B3: 4.04826
  Sterimol/B4: 6.14638  Sterimol/L: 13.2179 
 
 Surface and Volume Properties
  Accessible surface: 460.636  Positive charged surface: 346.214  Negative charged surface: 114.422  Volume: 249.125
  Hydrophobic surface: 349.865  Hydrophilic surface: 110.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.