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PUBCHEM-ZINC05194523

 MMsINC code: MMs03222773
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C#CC
InChI:   InChI=1/C21H28O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h13,16-19,23H,4-9,11-12H2,1-2H3/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)=90.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.1979  SlogP: 3.88261  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108821  Sterimol/B1: 2.55489  Sterimol/B2: 2.55826  Sterimol/B3: 5.18241
  Sterimol/B4: 6.31587  Sterimol/L: 16.6608 
 
 Surface and Volume Properties
  Accessible surface: 547.064  Positive charged surface: 376.19  Negative charged surface: 170.874  Volume: 325.25
  Hydrophobic surface: 431.176  Hydrophilic surface: 115.888
 
 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.