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PUBCHEM-ZINC03875145

 MMsINC code: MMs03082822
Type: Neutral
Formula: C32H54O4
SMILES:   O1c2c(CCC1(CCCC(CCCC(CCCC(C)C)C)C)C)c(C)c(OCCC(O)=O)c(C)c2C
InChI:   InChI=1/C32H54O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-19-32(8)20-17-28-27(7)30(35-21-18-29(33)34)25(5)26(6)31(28)36-32/h22-24H,9-21H2,1-8H3,(H,33,34)/t23-,24-,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.78 g/mol  logS: -10.2997  SlogP: 8.98813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214748  Sterimol/B1: 2.94378  Sterimol/B2: 3.35463  Sterimol/B3: 3.88313
  Sterimol/B4: 7.44157  Sterimol/L: 29.4318 
 
 Surface and Volume Properties
  Accessible surface: 936.94  Positive charged surface: 679.307  Negative charged surface: 257.633  Volume: 559.125
  Hydrophobic surface: 738.723  Hydrophilic surface: 198.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03082823
PUBCHEM-ZINC03875145