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PUBCHEM-ZINC06601109

 MMsINC code: MMs03816171
Type: Neutral
Formula: C28H20ClNO6
SMILES:   Clc1ccc(cc1)C1OC2(C3C1C(=O)N(C3=O)c1ccc(OCC)cc1)C(=O)c1c(ccc
c1)C2=O
InChI:   InChI=1/C28H20ClNO6/c1-2-35-18-13-11-17(12-14-18)30-26(33)21-22(27(30)34)28(36-23(21)15-7-9-16(29)10-8-15)24(31)19-5-3-4-6-20(19)25(28)32/h3-14,21-23H,2H2,1H3/t21-,22+,23+/m1/s1

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Potential Energy
Epot(MMFF94)=138.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.922 g/mol  logS: -7.25435  SlogP: 4.5293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807908  Sterimol/B1: 3.67392  Sterimol/B2: 5.35597  Sterimol/B3: 7.2843
  Sterimol/B4: 7.98747  Sterimol/L: 17.8212 
 
 Surface and Volume Properties
  Accessible surface: 743.957  Positive charged surface: 365.058  Negative charged surface: 378.899  Volume: 436.875
  Hydrophobic surface: 600.529  Hydrophilic surface: 143.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.