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AURORAFEINCHEMIE-ZINC04081681

 MMsINC code: MMs00467007
Type: Neutral
Formula: C28H44O
SMILES:   O=C1CCC2(C3C(C4CCC(C(\C=C\C(C(C)C)C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,23-26H,9-16H2,1-6H3/b8-7+/t19-,20-,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)=153.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -11.1621  SlogP: 7.6189  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591946  Sterimol/B1: 2.89218  Sterimol/B2: 2.99139  Sterimol/B3: 4.53342
  Sterimol/B4: 6.95784  Sterimol/L: 19.7592 
 
 Surface and Volume Properties
  Accessible surface: 664.719  Positive charged surface: 473.368  Negative charged surface: 191.352  Volume: 439.5
  Hydrophobic surface: 521.151  Hydrophilic surface: 143.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.