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PUBCHEM-ZINC04655190

 MMsINC code: MMs03147555
Type: Neutral
Formula: C22H32O2
SMILES:   O=C1CCC2(C(=C1)C(CC1C3CCC(C(=O)C)C3(CCC12)C)C)C
InChI:   InChI=1/C22H32O2/c1-13-11-16-18-6-5-17(14(2)23)21(18,3)10-8-19(16)22(4)9-7-15(24)12-20(13)22/h12-13,16-19H,5-11H2,1-4H3/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)=131.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -6.53082  SlogP: 4.9695  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210246  Sterimol/B1: 2.53453  Sterimol/B2: 3.00928  Sterimol/B3: 5.01497
  Sterimol/B4: 7.39016  Sterimol/L: 14.8834 
 
 Surface and Volume Properties
  Accessible surface: 523.258  Positive charged surface: 355.845  Negative charged surface: 167.413  Volume: 343.625
  Hydrophobic surface: 410.048  Hydrophilic surface: 113.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.