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AURORAFEINCHEMIE-ZINC04268204

 MMsINC code: MMs00469165
Type: Neutral
Formula: C23H34O5
SMILES:   O1C2C34C5C6(C(CC3OC1(C)C)C(CCC6O)(C)C)COC5CC2C(C)C4=O
InChI:   InChI=1/C23H34O5/c1-11-12-8-13-17-22(10-26-13)14(20(2,3)7-6-15(22)24)9-16-23(17,18(11)25)19(12)28-21(4,5)27-16/h11-17,19,24H,6-10H2,1-5H3/t11-,12+,13+,14-,15-,16-,17+,19-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.99804  SlogP: 2.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230467  Sterimol/B1: 1.96979  Sterimol/B2: 3.42735  Sterimol/B3: 5.02961
  Sterimol/B4: 8.71924  Sterimol/L: 12.6002 
 
 Surface and Volume Properties
  Accessible surface: 563.435  Positive charged surface: 403.266  Negative charged surface: 160.169  Volume: 371.25
  Hydrophobic surface: 387.691  Hydrophilic surface: 175.744
 
 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.