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NCID-ZINC05759733

 MMsINC code: MMs02495639
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.094 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: 0.0148506  Sterimol/B1: 3.3665  Sterimol/B2: 3.57949  Sterimol/B3: 3.97423
  Sterimol/B4: 5.86772  Sterimol/L: 28.8774 
 
 Surface and Volume Properties
  Accessible surface: 875.089  Positive charged surface: 490.408  Negative charged surface: 384.681  Volume: 476.625
  Hydrophobic surface: 538.806  Hydrophilic surface: 336.283
 
 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


MMs02495640
NCID-ZINC05759733