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ASINEX-ZINC00824799

 MMsINC code: MMs00182459
Type: Neutral
Formula: C27H24O4
SMILES:   O1CC1COc1ccc2c(cccc2)c1Cc1c2c(ccc1OCC1OC1)cccc2
InChI:   InChI=1/C27H24O4/c1-3-7-22-18(5-1)9-11-26(30-16-20-14-28-20)24(22)13-25-23-8-4-2-6-19(23)10-12-27(25)31-17-21-15-29-21/h1-12,20-21H,13-17H2/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.485 g/mol  logS: -7.62729  SlogP: 5.13897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685291  Sterimol/B1: 2.85893  Sterimol/B2: 2.87439  Sterimol/B3: 3.86151
  Sterimol/B4: 9.15446  Sterimol/L: 16.8182 
 
 Surface and Volume Properties
  Accessible surface: 616.753  Positive charged surface: 347.311  Negative charged surface: 252.99  Volume: 399.625
  Hydrophobic surface: 582.132  Hydrophilic surface: 34.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.