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IBS-ZINC02277413

 MMsINC code: MMs01822146
Type: Ionized
Formula: C27H24FN2O7-
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)/p-1/b20-13+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.494 g/mol  logS: -6.51316  SlogP: 2.3253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707722  Sterimol/B1: 2.54383  Sterimol/B2: 3.93097  Sterimol/B3: 4.34029
  Sterimol/B4: 10.0658  Sterimol/L: 17.6271 
 
 Surface and Volume Properties
  Accessible surface: 758.444  Positive charged surface: 490.316  Negative charged surface: 268.128  Volume: 464.25
  Hydrophobic surface: 625.604  Hydrophilic surface: 132.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs01822145
IBS-ZINC02277413