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TIMTEC-ZINC05223027

 MMsINC code: MMs03947875
Type: Neutral
Formula: C26H44O4
SMILES:   OC1CC2C(C3CCC(C(CCC(OCC)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.634 g/mol  logS: -6.37649  SlogP: 4.9564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0719568  Sterimol/B1: 3.99413  Sterimol/B2: 4.01639  Sterimol/B3: 4.74403
  Sterimol/B4: 4.75145  Sterimol/L: 20.8429 
 
 Surface and Volume Properties
  Accessible surface: 683.944  Positive charged surface: 516.926  Negative charged surface: 167.018  Volume: 433
  Hydrophobic surface: 500.376  Hydrophilic surface: 183.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.