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PUBCHEM-ZINC05821816

 MMsINC code: MMs03400846
Type: Neutral
Formula: C28H30O3
SMILES:   O(C(=O)c1ccccc1C(=O)c1ccc(cc1)-c1ccccc1)CC(CCCC)CC
InChI:   InChI=1/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -9.05743  SlogP: 6.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10895  Sterimol/B1: 4.12756  Sterimol/B2: 4.28964  Sterimol/B3: 4.8887
  Sterimol/B4: 10.6675  Sterimol/L: 17.884 
 
 Surface and Volume Properties
  Accessible surface: 756.107  Positive charged surface: 443.867  Negative charged surface: 300.862  Volume: 434.625
  Hydrophobic surface: 670.105  Hydrophilic surface: 86.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.