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ENAMINE-ZINC05447475

 MMsINC code: MMs01615574
Type: Neutral
Formula: C24H24O4
SMILES:   O(C)c1ccc(cc1)\C=C\C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1
InChI:   InChI=1/C24H24O4/c1-3-28-24(26)23-21(19-7-5-4-6-8-19)15-18(16-22(23)25)10-9-17-11-13-20(27-2)14-12-17/h4-14,16,21,23H,3,15H2,1-2H3/b10-9+/t21-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.452 g/mol  logS: -5.9283  SlogP: 4.5707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0780496  Sterimol/B1: 2.43497  Sterimol/B2: 2.48846  Sterimol/B3: 5.76173
  Sterimol/B4: 8.11061  Sterimol/L: 19.3356 
 
 Surface and Volume Properties
  Accessible surface: 663.481  Positive charged surface: 404.486  Negative charged surface: 258.995  Volume: 374.125
  Hydrophobic surface: 568.244  Hydrophilic surface: 95.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.