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IBS-ZINC02295864

 MMsINC code: MMs01826282
Type: Neutral
Formula: C13H26O
SMILES:   OC1CC(CC(C1)CC(C)C)C(C)C
InChI:   InChI=1/C13H26O/c1-9(2)5-11-6-12(10(3)4)8-13(14)7-11/h9-14H,5-8H2,1-4H3/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.35 g/mol  logS: -4.46568  SlogP: 3.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124926  Sterimol/B1: 1.969  Sterimol/B2: 3.94468  Sterimol/B3: 4.70872
  Sterimol/B4: 4.84539  Sterimol/L: 13.4962 
 
 Surface and Volume Properties
  Accessible surface: 442.105  Positive charged surface: 335.896  Negative charged surface: 106.209  Volume: 232.625
  Hydrophobic surface: 324.138  Hydrophilic surface: 117.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.