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CHEMBLOCK-ZINC01426750

 MMsINC code: MMs00521368
Type: Neutral
Formula: C23H18N2O5
SMILES:   O1c2c(C=Cc3c1cccc3)c(cc([N+](=O)[O-])c2)C(=O)NCC(O)c1ccccc1
InChI:   InChI=1/C23H18N2O5/c26-20(15-6-2-1-3-7-15)14-24-23(27)19-12-17(25(28)29)13-22-18(19)11-10-16-8-4-5-9-21(16)30-22/h1-13,20,26H,14H2,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -6.27109  SlogP: 4.4298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053429  Sterimol/B1: 3.62681  Sterimol/B2: 3.74444  Sterimol/B3: 3.78782
  Sterimol/B4: 8.16432  Sterimol/L: 18.8601 
 
 Surface and Volume Properties
  Accessible surface: 659.758  Positive charged surface: 334.943  Negative charged surface: 324.815  Volume: 364.125
  Hydrophobic surface: 512.23  Hydrophilic surface: 147.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.