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KEYORGANICS-ZINC01405412

 MMsINC code: MMs02109028
Type: Neutral
Formula: C24H25FO4
SMILES:   Fc1cc(ccc1-c1ccc(OC(CO)C)cc1)-c1ccc(OC(CO)C)cc1
InChI:   InChI=1/C24H25FO4/c1-16(14-26)28-21-8-3-18(4-9-21)20-7-12-23(24(25)13-20)19-5-10-22(11-6-19)29-17(2)15-27/h3-13,16-17,26-27H,14-15H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.458 g/mol  logS: -6.88272  SlogP: 4.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017676  Sterimol/B1: 2.0636  Sterimol/B2: 2.84337  Sterimol/B3: 4.74959
  Sterimol/B4: 5.07969  Sterimol/L: 24.0092 
 
 Surface and Volume Properties
  Accessible surface: 699.269  Positive charged surface: 437.153  Negative charged surface: 246.657  Volume: 385.125
  Hydrophobic surface: 557.484  Hydrophilic surface: 141.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.