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OTAVA-ZINC01769123

 MMsINC code: MMs02561448
Type: Neutral
Formula: C25H26F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN2CCCCC2C)C(=O)C=1Oc1cc(cc(c1)C)C
InChI:   InChI=1/C25H26F3NO4/c1-14-10-15(2)12-17(11-14)32-23-21(31)18-7-8-20(30)19(13-29-9-5-4-6-16(29)3)22(18)33-24(23)25(26,27)28/h7-8,10-12,16,30H,4-6,9,13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.48 g/mol  logS: -7.22102  SlogP: 6.49774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104023  Sterimol/B1: 2.12571  Sterimol/B2: 5.21947  Sterimol/B3: 5.3211
  Sterimol/B4: 6.46312  Sterimol/L: 18.1367 
 
 Surface and Volume Properties
  Accessible surface: 689.284  Positive charged surface: 417.776  Negative charged surface: 271.508  Volume: 413.625
  Hydrophobic surface: 520.975  Hydrophilic surface: 168.309
 
 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


MMs02561449
OTAVA-ZINC01769123