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CHEMDIV-ZINC01913189

 MMsINC code: MMs00869362
Type: Neutral
Formula: C27H32F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN(CCCC)CCCC)C(=O)C=1Oc1ccc(cc1)CC
InChI:   InChI=1/C27H32F3NO4/c1-4-7-15-31(16-8-5-2)17-21-22(32)14-13-20-23(33)25(26(27(28,29)30)35-24(20)21)34-19-11-9-18(6-3)10-12-19/h9-14,32H,4-8,15-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.55 g/mol  logS: -8.26936  SlogP: 7.47107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120151  Sterimol/B1: 2.45717  Sterimol/B2: 2.87256  Sterimol/B3: 7.23958
  Sterimol/B4: 9.67392  Sterimol/L: 20.1289 
 
 Surface and Volume Properties
  Accessible surface: 782.06  Positive charged surface: 488.171  Negative charged surface: 293.889  Volume: 459.625
  Hydrophobic surface: 568.181  Hydrophilic surface: 213.879
 
 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


MMs00869363
CHEMDIV-ZINC01913189