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IBS-ZINC02277413

 MMsINC code: MMs01822145
Type: Neutral
Formula: C27H25FN2O7
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1cc(OC)c(OC)c(OC)c1)\C(=O)NC(C(O)=O)
c1ccccc1
InChI:   InChI=1/C27H25FN2O7/c1-35-21-14-18(15-22(36-2)24(21)37-3)25(31)29-20(13-16-9-11-19(28)12-10-16)26(32)30-23(27(33)34)17-7-5-4-6-8-17/h4-15,23H,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b20-13+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.502 g/mol  logS: -6.25271  SlogP: 3.66  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802719  Sterimol/B1: 2.5507  Sterimol/B2: 2.9856  Sterimol/B3: 6.29031
  Sterimol/B4: 9.23303  Sterimol/L: 19.008 
 
 Surface and Volume Properties
  Accessible surface: 782.947  Positive charged surface: 523.803  Negative charged surface: 259.144  Volume: 461.5
  Hydrophobic surface: 646.37  Hydrophilic surface: 136.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01822146
IBS-ZINC02277413