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CHEMSTAR-ZINC04131691

 MMsINC code: MMs01108142
Type: Neutral
Formula: C26H15ClN2O7
SMILES:   Clc1ccccc1C1OC2(C3C1C(=O)N(C3=O)c1ccc([N+](=O)[O-])cc1)C(=O)
c1c(cccc1)C2=O
InChI:   InChI=1/C26H15ClN2O7/c27-18-8-4-3-7-17(18)21-19-20(26(36-21)22(30)15-5-1-2-6-16(15)23(26)31)25(33)28(24(19)32)13-9-11-14(12-10-13)29(34)35/h1-12,19-21H/t19-,20-,21+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.866 g/mol  logS: -7.66699  SlogP: 4.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129772  Sterimol/B1: 3.8588  Sterimol/B2: 3.92139  Sterimol/B3: 4.14234
  Sterimol/B4: 10.5577  Sterimol/L: 17.0431 
 
 Surface and Volume Properties
  Accessible surface: 682.407  Positive charged surface: 289.291  Negative charged surface: 393.116  Volume: 412.5
  Hydrophobic surface: 504.634  Hydrophilic surface: 177.773
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.