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PUBCHEM-ZINC05923449

 MMsINC code: MMs03445093
Type: Neutral
Formula: C22H32O3
SMILES:   O=C1CCC2C3C(C4CC(CC)C(C(=O)CO)C4(CC3)C)CCC2=C1
InChI:   InChI=1/C22H32O3/c1-3-13-11-19-18-6-4-14-10-15(24)5-7-16(14)17(18)8-9-22(19,2)21(13)20(25)12-23/h10,13,16-19,21,23H,3-9,11-12H2,1-2H3/t13-,16+,17-,18-,19+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -6.32092  SlogP: 3.9419  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.099803  Sterimol/B1: 2.05393  Sterimol/B2: 2.76083  Sterimol/B3: 4.2494
  Sterimol/B4: 8.8316  Sterimol/L: 15.0178 
 
 Surface and Volume Properties
  Accessible surface: 574.761  Positive charged surface: 402.364  Negative charged surface: 172.397  Volume: 351.875
  Hydrophobic surface: 415.704  Hydrophilic surface: 159.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.