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NCID-ZINC06003324

 MMsINC code: MMs02514879
Type: Neutral
Formula: C26H30O2
SMILES:   O=C1/C(/CC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)=C/c1ccccc1
InChI:   InChI=1/C26H30O2/c1-25-12-10-20(27)16-19(25)8-9-21-22(25)11-13-26(2)23(21)15-18(24(26)28)14-17-6-4-3-5-7-17/h3-7,14,16,21-23H,8-13,15H2,1-2H3/b18-14-/t21-,22+,23+,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.524 g/mol  logS: -6.4398  SlogP: 5.7809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671793  Sterimol/B1: 2.09656  Sterimol/B2: 3.26798  Sterimol/B3: 4.91455
  Sterimol/B4: 5.43542  Sterimol/L: 18.4121 
 
 Surface and Volume Properties
  Accessible surface: 605.042  Positive charged surface: 376.803  Negative charged surface: 228.239  Volume: 381.125
  Hydrophobic surface: 512.95  Hydrophilic surface: 92.092
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.