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MAYBRIDGE-ZINC04369710

 MMsINC code: MMs02172006
Type: Neutral
Formula: C22H32O4
SMILES:   O(C(=O)C)C1CC2(CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1=O)C)C
InChI:   InChI=1/C22H32O4/c1-13(23)26-14-7-10-22(4)19-15(8-9-20(22,2)11-14)16-5-6-18(25)21(16,3)12-17(19)24/h14-16,19H,5-12H2,1-4H3/t14-,15+,16+,19-,20+,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.494 g/mol  logS: -3.91598  SlogP: 4.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180856  Sterimol/B1: 2.33236  Sterimol/B2: 3.08777  Sterimol/B3: 5.65396
  Sterimol/B4: 5.88043  Sterimol/L: 15.2017 
 
 Surface and Volume Properties
  Accessible surface: 548.107  Positive charged surface: 357.469  Negative charged surface: 190.637  Volume: 356.125
  Hydrophobic surface: 421.228  Hydrophilic surface: 126.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.