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PUBCHEM-ZINC04533330

 MMsINC code: MMs03130660
Type: Neutral
Formula: C23H36O3
SMILES:   O(C(C(O)C)C)C1C2CC=C3C4CCC(=O)C4(CCC3C2(CCC1)C)C
InChI:   InChI=1/C23H36O3/c1-14(24)15(2)26-20-6-5-12-22(3)18-11-13-23(4)17(9-10-21(23)25)16(18)7-8-19(20)22/h7,14-15,17-20,24H,5-6,8-13H2,1-4H3/t14-,15+,17-,18+,19-,20-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.538 g/mol  logS: -3.68108  SlogP: 4.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934123  Sterimol/B1: 2.38545  Sterimol/B2: 3.57227  Sterimol/B3: 3.81821
  Sterimol/B4: 8.12375  Sterimol/L: 16.0017 
 
 Surface and Volume Properties
  Accessible surface: 580.649  Positive charged surface: 409.448  Negative charged surface: 171.201  Volume: 376.125
  Hydrophobic surface: 424.521  Hydrophilic surface: 156.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.