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PUBCHEM-ZINC04112514

 MMsINC code: MMs03092167
Type: Neutral
Formula: C27H17ClFNO5
SMILES:   Clc1ccc(cc1)CN1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2ccc(F)cc
2)C1=O
InChI:   InChI=1/C27H17ClFNO5/c28-16-9-5-14(6-10-16)13-30-25(33)20-21(26(30)34)27(35-22(20)15-7-11-17(29)12-8-15)23(31)18-3-1-2-4-19(18)24(27)32/h1-12,20-22H,13H2/t20-,21+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=102.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.886 g/mol  logS: -7.11578  SlogP: 4.5317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227115  Sterimol/B1: 2.23633  Sterimol/B2: 4.94877  Sterimol/B3: 5.06761
  Sterimol/B4: 11.0036  Sterimol/L: 15.7621 
 
 Surface and Volume Properties
  Accessible surface: 710.348  Positive charged surface: 312.682  Negative charged surface: 397.665  Volume: 418.375
  Hydrophobic surface: 584.493  Hydrophilic surface: 125.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.