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CHEMDIV-ZINC01913194

 MMsINC code: MMs00869366
Type: Neutral
Formula: C25H26F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN2CCCCC2C)C(=O)C=1Oc1ccc(cc1)CC
InChI:   InChI=1/C25H26F3NO4/c1-3-16-7-9-17(10-8-16)32-23-21(31)18-11-12-20(30)19(14-29-13-5-4-6-15(29)2)22(18)33-24(23)25(26,27)28/h7-12,15,30H,3-6,13-14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.48 g/mol  logS: -7.26232  SlogP: 6.44327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0740839  Sterimol/B1: 2.38471  Sterimol/B2: 3.66697  Sterimol/B3: 5.86309
  Sterimol/B4: 7.57885  Sterimol/L: 18.574 
 
 Surface and Volume Properties
  Accessible surface: 692.238  Positive charged surface: 415.767  Negative charged surface: 276.471  Volume: 409.875
  Hydrophobic surface: 508.222  Hydrophilic surface: 184.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00869367
CHEMDIV-ZINC01913194