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CHEMDIV-ZINC01871094

 MMsINC code: MMs00869031
Type: Neutral
Formula: C25H26F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN2CCC(CC2)C)C(=O)C=1Oc1ccc(cc1)CC
InChI:   InChI=1/C25H26F3NO4/c1-3-16-4-6-17(7-5-16)32-23-21(31)18-8-9-20(30)19(14-29-12-10-15(2)11-13-29)22(18)33-24(23)25(26,27)28/h4-9,15,30H,3,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.48 g/mol  logS: -7.45033  SlogP: 6.30077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0714883  Sterimol/B1: 2.50512  Sterimol/B2: 3.03535  Sterimol/B3: 5.91354
  Sterimol/B4: 7.36889  Sterimol/L: 19.6544 
 
 Surface and Volume Properties
  Accessible surface: 710.568  Positive charged surface: 429.171  Negative charged surface: 281.397  Volume: 412.375
  Hydrophobic surface: 511.497  Hydrophilic surface: 199.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00869032
CHEMDIV-ZINC01871094