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CHEMBLOCK-ZINC04753971

 MMsINC code: MMs00577461
Type: Neutral
Formula: C24H27NO5
SMILES:   O1CCOC12CC(C(NC(=O)c1ccccc1)C(C2)(C)C)c1cc2OCOc2cc1
InChI:   InChI=1/C24H27NO5/c1-23(2)14-24(29-10-11-30-24)13-18(17-8-9-19-20(12-17)28-15-27-19)21(23)25-22(26)16-6-4-3-5-7-16/h3-9,12,18,21H,10-11,13-15H2,1-2H3,(H,25,26)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -4.83781  SlogP: 3.8606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24518  Sterimol/B1: 2.51135  Sterimol/B2: 2.635  Sterimol/B3: 6.72055
  Sterimol/B4: 10.6983  Sterimol/L: 14.842 
 
 Surface and Volume Properties
  Accessible surface: 640.877  Positive charged surface: 433.329  Negative charged surface: 207.548  Volume: 389.75
  Hydrophobic surface: 523.259  Hydrophilic surface: 117.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.