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CHEMDIV-ZINC04919129

 MMsINC code: MMs00967112
Type: Neutral
Formula: C23H24O5
SMILES:   O(C)c1cc(ccc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(OC)cc1
InChI:   InChI=1/C23H24O5/c1-4-28-23(25)22-20(15-8-10-18(26-2)11-9-15)13-17(14-21(22)24)16-6-5-7-19(12-16)27-3/h5-12,14,20,22H,4,13H2,1-3H3/t20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.44 g/mol  logS: -4.84596  SlogP: 4.0231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0860969  Sterimol/B1: 2.24024  Sterimol/B2: 3.02575  Sterimol/B3: 4.64955
  Sterimol/B4: 11.3633  Sterimol/L: 17.0069 
 
 Surface and Volume Properties
  Accessible surface: 669.714  Positive charged surface: 471.965  Negative charged surface: 197.749  Volume: 370.5
  Hydrophobic surface: 575.922  Hydrophilic surface: 93.792
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.