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AURORAFEINCHEMIE-ZINC04081864

 MMsINC code: MMs00467072
Type: Neutral
Formula: C24H36O6
SMILES:   O1CC(=CC1=O)C1CCC2(O)C1(CCC1C2(CCC2(O)CC(O)CCC12CO)C)C
InChI:   InChI=1/C24H36O6/c1-20-6-5-18-21(2,9-10-23(28)12-16(26)3-7-22(18,23)14-25)24(20,29)8-4-17(20)15-11-19(27)30-13-15/h11,16-18,25-26,28-29H,3-10,12-14H2,1-2H3/t16-,17+,18-,20+,21+,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.546 g/mol  logS: -2.91744  SlogP: 2.0817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216367  Sterimol/B1: 3.34723  Sterimol/B2: 3.52523  Sterimol/B3: 5.07062
  Sterimol/B4: 5.97704  Sterimol/L: 15.7563 
 
 Surface and Volume Properties
  Accessible surface: 573.417  Positive charged surface: 413.777  Negative charged surface: 159.639  Volume: 394.75
  Hydrophobic surface: 345.467  Hydrophilic surface: 227.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.