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AURORAFEINCHEMIE-ZINC04268228

 MMsINC code: MMs00469176
Type: Neutral
Formula: C23H34O5
SMILES:   O1C2C34C5C6(C(CC3OC1(C)C)C(CCC6)(CO)C)COC5CC2C(C)C4=O
InChI:   InChI=1/C23H34O5/c1-12-13-8-14-17-22(11-26-14)7-5-6-21(4,10-24)15(22)9-16-23(17,18(12)25)19(13)28-20(2,3)27-16/h12-17,19,24H,5-11H2,1-4H3/t12-,13+,14+,15-,16-,17+,19-,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.2457  SlogP: 2.9354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213617  Sterimol/B1: 1.99384  Sterimol/B2: 3.46179  Sterimol/B3: 4.9924
  Sterimol/B4: 8.70835  Sterimol/L: 12.4485 
 
 Surface and Volume Properties
  Accessible surface: 569.748  Positive charged surface: 413.536  Negative charged surface: 156.212  Volume: 374.75
  Hydrophobic surface: 399.671  Hydrophilic surface: 170.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.