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AURORAFEINCHEMIE-ZINC04694731

 MMsINC code: MMs00470275
Type: Neutral
Formula: C28H44O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(C(CCCC(=O)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H44O3/c1-18(7-6-8-19(2)29)24-11-12-25-23-10-9-21-17-22(31-20(3)30)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18,22-26H,6-8,10-17H2,1-5H3/t18-,22+,23-,24+,25+,26-,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.657 g/mol  logS: -8.67588  SlogP: 6.8925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0731639  Sterimol/B1: 2.92326  Sterimol/B2: 4.25271  Sterimol/B3: 5.19619
  Sterimol/B4: 5.25918  Sterimol/L: 21.9732 
 
 Surface and Volume Properties
  Accessible surface: 713.217  Positive charged surface: 500.809  Negative charged surface: 212.409  Volume: 453.25
  Hydrophobic surface: 581.566  Hydrophilic surface: 131.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.