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IBS-ZINC04026719

 MMsINC code: MMs01875061
Type: Neutral
Formula: C25H28O4
SMILES:   O1c2c(C3OCC4(COC(=O)c5ccccc5)C(C3C1(CC4C)C)C)cccc2
InChI:   InChI=1/C25H28O4/c1-16-13-24(3)21-17(2)25(16,15-28-23(26)18-9-5-4-6-10-18)14-27-22(21)19-11-7-8-12-20(19)29-24/h4-12,16-17,21-22H,13-15H2,1-3H3/t16-,17+,21-,22-,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.495 g/mol  logS: -6.16423  SlogP: 5.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114515  Sterimol/B1: 2.57427  Sterimol/B2: 2.93371  Sterimol/B3: 5.33639
  Sterimol/B4: 6.9838  Sterimol/L: 18.2268 
 
 Surface and Volume Properties
  Accessible surface: 630.176  Positive charged surface: 384.378  Negative charged surface: 245.797  Volume: 382.75
  Hydrophobic surface: 541.382  Hydrophilic surface: 88.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.