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PUBCHEM-ZINC05228621

 MMsINC code: MMs03225873
Type: Neutral
Formula: C21H28O4
SMILES:   O=C1CC2C(C3CCC(C(=O)C)C13C)C(=O)CC1CCCC(=O)C12C
InChI:   InChI=1/C21H28O4/c1-11(22)13-7-8-14-19-15(10-18(25)21(13,14)3)20(2)12(9-16(19)23)5-4-6-17(20)24/h12-15,19H,4-10H2,1-3H3/t12-,13+,14+,15-,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.451 g/mol  logS: -2.25685  SlogP: 3.1614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140659  Sterimol/B1: 2.82004  Sterimol/B2: 2.84666  Sterimol/B3: 4.98227
  Sterimol/B4: 6.3451  Sterimol/L: 14.7679 
 
 Surface and Volume Properties
  Accessible surface: 527.475  Positive charged surface: 350.406  Negative charged surface: 177.069  Volume: 331.25
  Hydrophobic surface: 403.897  Hydrophilic surface: 123.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.