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AURORAFEINCHEMIE-ZINC04083772

 MMsINC code: MMs00467559
Type: Neutral
Formula: C17H30O
SMILES:   OC1C(CCCC1C)C1C2CC(C1)C(C)(C)C2C
InChI:   InChI=1/C17H30O/c1-10-6-5-7-13(16(10)18)15-9-12-8-14(15)11(2)17(12,3)4/h10-16,18H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.426 g/mol  logS: -5.69558  SlogP: 4.1018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295105  Sterimol/B1: 2.22858  Sterimol/B2: 2.96534  Sterimol/B3: 5.46364
  Sterimol/B4: 5.96602  Sterimol/L: 11.7753 
 
 Surface and Volume Properties
  Accessible surface: 456.809  Positive charged surface: 350.76  Negative charged surface: 106.048  Volume: 278
  Hydrophobic surface: 363.448  Hydrophilic surface: 93.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.