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IBS-ZINC04027148

 MMsINC code: MMs01875205
Type: Neutral
Formula: C18H24O2
SMILES:   O1CC2C(C(C1c1ccc(OC)cc1)C(=CC2C)C)C
InChI:   InChI=1/C18H24O2/c1-11-9-12(2)17-13(3)16(11)10-20-18(17)14-5-7-15(19-4)8-6-14/h5-9,11,13,16-18H,10H2,1-4H3/t11-,13-,16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.388 g/mol  logS: -3.6323  SlogP: 4.3265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144818  Sterimol/B1: 2.45338  Sterimol/B2: 3.06286  Sterimol/B3: 5.11055
  Sterimol/B4: 7.197  Sterimol/L: 13.928 
 
 Surface and Volume Properties
  Accessible surface: 495.886  Positive charged surface: 374.391  Negative charged surface: 121.495  Volume: 285.375
  Hydrophobic surface: 435.096  Hydrophilic surface: 60.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.