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PUBCHEM-ZINC04127913

 MMsINC code: MMs03093269
Type: Neutral
Formula: C23H38O2
SMILES:   O(C(C)(C)C)C1CC2=CCC3C4CCC(O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H38O2/c1-21(2,3)25-16-10-12-22(4)15(14-16)6-7-17-18-8-9-20(24)23(18,5)13-11-19(17)22/h6,16-20,24H,7-14H2,1-5H3/t16-,17+,18-,19-,20-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.555 g/mol  logS: -4.94354  SlogP: 5.4938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949771  Sterimol/B1: 2.17967  Sterimol/B2: 3.87774  Sterimol/B3: 4.41525
  Sterimol/B4: 5.28479  Sterimol/L: 17.058 
 
 Surface and Volume Properties
  Accessible surface: 578.379  Positive charged surface: 434.71  Negative charged surface: 143.668  Volume: 372.375
  Hydrophobic surface: 446.854  Hydrophilic surface: 131.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.