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SIAL-ZINC04552400

 MMsINC code: MMs03922575
Type: Neutral
Formula: C27H31FN2O4
SMILES:   Fc1ccc(-n2c(nc(C(C)C)c2\C=C\C(O)CC(O)CC(OCC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C27H31FN2O4/c1-4-34-25(33)17-23(32)16-22(31)14-15-24-26(18(2)3)29-27(19-8-6-5-7-9-19)30(24)21-12-10-20(28)11-13-21/h5-15,18,22-23,31-32H,4,16-17H2,1-3H3/b15-14+/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.553 g/mol  logS: -6.45083  SlogP: 4.8801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.061384  Sterimol/B1: 2.46336  Sterimol/B2: 5.66692  Sterimol/B3: 6.80764
  Sterimol/B4: 6.96382  Sterimol/L: 22.4136 
 
 Surface and Volume Properties
  Accessible surface: 801.993  Positive charged surface: 524.206  Negative charged surface: 277.786  Volume: 456
  Hydrophobic surface: 628.14  Hydrophilic surface: 173.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.