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PUBCHEM-ZINC06411874

 MMsINC code: MMs03715050
Type: Neutral
Formula: C23H38O2
SMILES:   OC1CC2C(C3CCC(C(CC)C)C13C)CCC1CC(O)C=CC12C
InChI:   InChI=1/C23H38O2/c1-5-14(2)18-8-9-19-17-7-6-15-12-16(24)10-11-22(15,3)20(17)13-21(25)23(18,19)4/h10-11,14-21,24-25H,5-9,12-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.555 g/mol  logS: -6.49573  SlogP: 4.7991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128686  Sterimol/B1: 3.9825  Sterimol/B2: 4.05183  Sterimol/B3: 4.40253
  Sterimol/B4: 4.7868  Sterimol/L: 16.3542 
 
 Surface and Volume Properties
  Accessible surface: 567.977  Positive charged surface: 426.394  Negative charged surface: 141.583  Volume: 369.75
  Hydrophobic surface: 403.223  Hydrophilic surface: 164.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.