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FDA-ZINC08101145

 MMsINC code: MMs01727686
Type: Neutral
Formula: C28H44O3
SMILES:   O(C(=O)CCCCCCCCC)C1CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C
InChI:   InChI=1/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25+,26-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.657 g/mol  logS: -8.37523  SlogP: 7.1807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0289333  Sterimol/B1: 3.58583  Sterimol/B2: 4.05611  Sterimol/B3: 4.94744
  Sterimol/B4: 6.23853  Sterimol/L: 26.0903 
 
 Surface and Volume Properties
  Accessible surface: 781.821  Positive charged surface: 597.586  Negative charged surface: 184.234  Volume: 461.125
  Hydrophobic surface: 673.063  Hydrophilic surface: 108.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.