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AURORAFEINCHEMIE-ZINC03850056

 MMsINC code: MMs00457245
Type: Neutral
Formula: C23H36O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(=CC1)C(C(O)=O)(C)C)CC3)C
InChI:   InChI=1/C23H36O3/c1-21(2,20(25)26)14-9-11-22(3)15(13-14)5-6-16-17-7-8-19(24)23(17,4)12-10-18(16)22/h9,15-19,24H,5-8,10-13H2,1-4H3,(H,25,26)/t15-,16+,17-,18+,19-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -5.75055  SlogP: 5.0371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102812  Sterimol/B1: 2.53139  Sterimol/B2: 3.90271  Sterimol/B3: 4.79025
  Sterimol/B4: 5.38409  Sterimol/L: 16.6732 
 
 Surface and Volume Properties
  Accessible surface: 574.304  Positive charged surface: 424.879  Negative charged surface: 149.425  Volume: 372.125
  Hydrophobic surface: 391.962  Hydrophilic surface: 182.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00457246
AURORAFEINCHEMIE-ZINC03850056