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CHEMBRIDGE-ZINC01913295

 MMsINC code: MMs00699977
Type: Neutral
Formula: C27H24F3NO4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN(Cc2ccccc2)CC)C(=O)C=1c1ccccc1OC
InChI:   InChI=1/C27H24F3NO4/c1-3-31(15-17-9-5-4-6-10-17)16-20-21(32)14-13-19-24(33)23(18-11-7-8-12-22(18)34-2)26(27(28,29)30)35-25(19)20/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)=146.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.486 g/mol  logS: -7.29606  SlogP: 6.9243  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0993902  Sterimol/B1: 3.90565  Sterimol/B2: 4.39867  Sterimol/B3: 4.55682
  Sterimol/B4: 8.16258  Sterimol/L: 16.7401 
 
 Surface and Volume Properties
  Accessible surface: 699.527  Positive charged surface: 410.522  Negative charged surface: 289.005  Volume: 434
  Hydrophobic surface: 547.29  Hydrophilic surface: 152.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00699978
CHEMBRIDGE-ZINC01913295