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ANALYTICONDISCOVERY-ZINC04236865

 MMsINC code: MMs00032704
Type: Neutral
Formula: C25H36FNO5
SMILES:   Fc1ccc(cc1)CNC(=O)CC1C2(C(CCC1O)C1(C(OC(OC1)COC)CC2)C)C
InChI:   InChI=1/C25H36FNO5/c1-24-11-10-21-25(2,15-31-23(32-21)14-30-3)20(24)9-8-19(28)18(24)12-22(29)27-13-16-4-6-17(26)7-5-16/h4-7,18-21,23,28H,8-15H2,1-3H3,(H,27,29)/t18-,19-,20-,21-,23-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.563 g/mol  logS: -4.08993  SlogP: 3.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848597  Sterimol/B1: 2.30843  Sterimol/B2: 4.18896  Sterimol/B3: 5.37674
  Sterimol/B4: 5.84493  Sterimol/L: 21.287 
 
 Surface and Volume Properties
  Accessible surface: 714.826  Positive charged surface: 524.006  Negative charged surface: 190.82  Volume: 430.625
  Hydrophobic surface: 591.437  Hydrophilic surface: 123.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.