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CHEMDIV-ZINC01913313

 MMsINC code: MMs00869392
Type: Neutral
Formula: C25H28F3NO5
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN(CCC)CCC)C(=O)C=1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C25H28F3NO5/c1-5-11-29(12-6-2)14-17-18(30)9-8-16-22(31)21(24(25(26,27)28)34-23(16)17)15-7-10-19(32-3)20(13-15)33-4/h7-10,13,30H,5-6,11-12,14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.495 g/mol  logS: -6.30929  SlogP: 6.2664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060495  Sterimol/B1: 2.97059  Sterimol/B2: 4.9623  Sterimol/B3: 5.01077
  Sterimol/B4: 7.49206  Sterimol/L: 19.2519 
 
 Surface and Volume Properties
  Accessible surface: 727.14  Positive charged surface: 485.889  Negative charged surface: 241.251  Volume: 430.75
  Hydrophobic surface: 535.043  Hydrophilic surface: 192.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00869393
CHEMDIV-ZINC01913313