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CHEMSTAR-ZINC04131706

 MMsINC code: MMs01108148
Type: Neutral
Formula: C28H20ClNO5
SMILES:   Clc1ccccc1C1OC2(C3C1C(=O)N(C3=O)c1cc(C)c(cc1)C)C(=O)c1c(cccc
1)C2=O
InChI:   InChI=1/C28H20ClNO5/c1-14-11-12-16(13-15(14)2)30-26(33)21-22(27(30)34)28(35-23(21)19-9-5-6-10-20(19)29)24(31)17-7-3-4-8-18(17)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=133.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.923 g/mol  logS: -7.8246  SlogP: 4.74744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126977  Sterimol/B1: 3.08917  Sterimol/B2: 5.20104  Sterimol/B3: 5.69235
  Sterimol/B4: 9.48485  Sterimol/L: 16.3183 
 
 Surface and Volume Properties
  Accessible surface: 697.15  Positive charged surface: 355.253  Negative charged surface: 341.897  Volume: 428
  Hydrophobic surface: 600.409  Hydrophilic surface: 96.741
 
 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.