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AURORAFEINCHEMIE-ZINC04039835

 MMsINC code: MMs00463897
Type: Neutral
Formula: C24H34O6
SMILES:   O1C23C(C4CC(C)C(O)(C(=O)COC(=O)C)C4(CC12)C)CCC1CC(=O)CCC13C
InChI:   InChI=1/C24H34O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h13,15,17-18,20,28H,5-12H2,1-4H3/t13-,15+,17+,18+,20+,21+,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.53 g/mol  logS: -3.62794  SlogP: 2.8388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0991681  Sterimol/B1: 2.49822  Sterimol/B2: 2.53541  Sterimol/B3: 4.85736
  Sterimol/B4: 8.55591  Sterimol/L: 18.1818 
 
 Surface and Volume Properties
  Accessible surface: 628.921  Positive charged surface: 411.388  Negative charged surface: 217.533  Volume: 399.125
  Hydrophobic surface: 447.19  Hydrophilic surface: 181.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.