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PUBCHEM-ZINC04977531

 MMsINC code: MMs03187190
Type: Neutral
Formula: C15H20O2
SMILES:   O(C(=O)C1(C2C3C(C(C1)C2)C=CC3C=C)C)C
InChI:   InChI=1/C15H20O2/c1-4-9-5-6-11-10-7-12(13(9)11)15(2,8-10)14(16)17-3/h4-6,9-13H,1,7-8H2,2-3H3/t9-,10+,11+,12+,13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.323 g/mol  logS: -3.74517  SlogP: 2.8099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173951  Sterimol/B1: 2.86619  Sterimol/B2: 3.93157  Sterimol/B3: 4.27858
  Sterimol/B4: 5.80512  Sterimol/L: 12.9841 
 
 Surface and Volume Properties
  Accessible surface: 442.448  Positive charged surface: 320.589  Negative charged surface: 121.859  Volume: 239.5
  Hydrophobic surface: 342.662  Hydrophilic surface: 99.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.