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CHEMDIV-ZINC01913309

 MMsINC code: MMs00869388
Type: Neutral
Formula: C27H24F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN(Cc2ccccc2)CC)C(=O)C=1Oc1ccc(cc1)C
InChI:   InChI=1/C27H24F3NO4/c1-3-31(15-18-7-5-4-6-8-18)16-21-22(32)14-13-20-23(33)25(26(27(28,29)30)35-24(20)21)34-19-11-9-17(2)10-12-19/h4-14,32H,3,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.486 g/mol  logS: -7.76085  SlogP: 7.10342  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712248  Sterimol/B1: 2.80812  Sterimol/B2: 4.49422  Sterimol/B3: 5.07602
  Sterimol/B4: 7.9183  Sterimol/L: 19.0844 
 
 Surface and Volume Properties
  Accessible surface: 701.887  Positive charged surface: 375.002  Negative charged surface: 326.885  Volume: 431.125
  Hydrophobic surface: 543.609  Hydrophilic surface: 158.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00869389
CHEMDIV-ZINC01913309