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SIAL-ZINC04530256

 MMsINC code: MMs03917503
Type: Neutral
Formula: C25H46O5
SMILES:   OC1(CCCCCCCCCCC1)C(CCC(OC(C)(C)C)=O)C(OC(C)(C)C)=O
InChI:   InChI=1/C25H46O5/c1-23(2,3)29-21(26)17-16-20(22(27)30-24(4,5)6)25(28)18-14-12-10-8-7-9-11-13-15-19-25/h20,28H,7-19H2,1-6H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=351.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.638 g/mol  logS: -6.57023  SlogP: 6.102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.218394  Sterimol/B1: 4.40345  Sterimol/B2: 4.94323  Sterimol/B3: 6.1806
  Sterimol/B4: 7.7111  Sterimol/L: 15.1746 
 
 Surface and Volume Properties
  Accessible surface: 688.501  Positive charged surface: 505.342  Negative charged surface: 183.159  Volume: 450.125
  Hydrophobic surface: 542.595  Hydrophilic surface: 145.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.