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PHARMEK-ZINC04363110

 MMsINC code: MMs02624779
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#C
InChI:   InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19-,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.38272  SlogP: 3.88261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.213723  Sterimol/B1: 2.53221  Sterimol/B2: 3.07537  Sterimol/B3: 5.56965
  Sterimol/B4: 5.58843  Sterimol/L: 13.756 
 
 Surface and Volume Properties
  Accessible surface: 517.371  Positive charged surface: 326.842  Negative charged surface: 190.529  Volume: 323.5
  Hydrophobic surface: 403.788  Hydrophilic surface: 113.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.