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NCID-ZINC05759734

 MMsINC code: MMs02495641
Type: Neutral
Formula: C26H31F6NO5
SMILES:   FC(F)(F)C(O)(C(F)(F)F)c1ccc(cc1)CCC(OCCc1ccc(OCC(O)CNC(C)C)c
c1)=O
InChI:   InChI=1/C26H31F6NO5/c1-17(2)33-15-21(34)16-38-22-10-5-19(6-11-22)13-14-37-23(35)12-7-18-3-8-20(9-4-18)24(36,25(27,28)29)26(30,31)32/h3-6,8-11,17,21,33-34,36H,7,12-16H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.524 g/mol  logS: -5.74557  SlogP: 5.60624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156201  Sterimol/B1: 3.28392  Sterimol/B2: 4.04943  Sterimol/B3: 4.10462
  Sterimol/B4: 5.53496  Sterimol/L: 29.0129 
 
 Surface and Volume Properties
  Accessible surface: 880.06  Positive charged surface: 486.233  Negative charged surface: 393.827  Volume: 478.375
  Hydrophobic surface: 540.792  Hydrophilic surface: 339.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02495642
NCID-ZINC05759734