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AURORAFEINCHEMIE-ZINC04024128

 MMsINC code: MMs00460996
Type: Neutral
Formula: C26H38O4
SMILES:   O=C1CC2C=CC3C4CCC(C(=O)COC(=O)C(C)(C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h6-7,16,18-21H,8-15H2,1-5H3/t16-,18-,19-,20+,21+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.586 g/mol  logS: -5.9473  SlogP: 5.1488  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0689483  Sterimol/B1: 2.69622  Sterimol/B2: 4.86267  Sterimol/B3: 5.00396
  Sterimol/B4: 6.16571  Sterimol/L: 18.1698 
 
 Surface and Volume Properties
  Accessible surface: 673.298  Positive charged surface: 457.625  Negative charged surface: 215.673  Volume: 424.25
  Hydrophobic surface: 481.729  Hydrophilic surface: 191.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.