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CHEMDIV-ZINC01871128

 MMsINC code: MMs00869045
Type: Neutral
Formula: C25H26F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN2CC(CCC2)C)C(=O)C=1Oc1ccc(cc1)CC
InChI:   InChI=1/C25H26F3NO4/c1-3-16-6-8-17(9-7-16)32-23-21(31)18-10-11-20(30)19(14-29-12-4-5-15(2)13-29)22(18)33-24(23)25(26,27)28/h6-11,15,30H,3-5,12-14H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.48 g/mol  logS: -7.13688  SlogP: 6.30077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0681486  Sterimol/B1: 2.39322  Sterimol/B2: 3.47594  Sterimol/B3: 5.87565
  Sterimol/B4: 7.80322  Sterimol/L: 18.8168 
 
 Surface and Volume Properties
  Accessible surface: 706.225  Positive charged surface: 422.105  Negative charged surface: 284.12  Volume: 413
  Hydrophobic surface: 508.145  Hydrophilic surface: 198.08
 
 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


MMs00869046
CHEMDIV-ZINC01871128