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CHEMSTAR-ZINC04150543

 MMsINC code: MMs01108728
Type: Neutral
Formula: C29H19Cl2NO7
SMILES:   Clc1c(cccc1Cl)C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O)C(=O)
c1c(cccc1)C2=O
InChI:   InChI=1/C29H19Cl2NO7/c1-2-38-28(37)14-10-12-15(13-11-14)32-26(35)20-21(27(32)36)29(24(33)16-6-3-4-7-17(16)25(29)34)39-23(20)18-8-5-9-19(30)22(18)31/h3-13,20-21,23H,2H2,1H3/t20-,21-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=142.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.377 g/mol  logS: -8.31999  SlogP: 4.9607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101587  Sterimol/B1: 2.94982  Sterimol/B2: 4.6757  Sterimol/B3: 6.06408
  Sterimol/B4: 11.1517  Sterimol/L: 19.3786 
 
 Surface and Volume Properties
  Accessible surface: 769.59  Positive charged surface: 382.492  Negative charged surface: 387.098  Volume: 471.25
  Hydrophobic surface: 610.702  Hydrophilic surface: 158.888
 
 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.