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PUBCHEM-ZINC04531981

 MMsINC code: MMs03130056
Type: Neutral
Formula: C23H38O4
SMILES:   OC1CC2C(C3CCC(C(C(OC)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C23H38O4/c1-13(21(26)27-4)17-7-8-18-16-6-5-14-11-15(24)9-10-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,5-12H2,1-4H3/t13-,14+,15+,16-,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)=171.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.553 g/mol  logS: -5.01884  SlogP: 3.7861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096919  Sterimol/B1: 3.10952  Sterimol/B2: 3.95254  Sterimol/B3: 4.18261
  Sterimol/B4: 6.50265  Sterimol/L: 16.0791 
 
 Surface and Volume Properties
  Accessible surface: 587.143  Positive charged surface: 458.445  Negative charged surface: 128.698  Volume: 382.375
  Hydrophobic surface: 451.289  Hydrophilic surface: 135.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.