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ACROSORGANICS-ZINC04181048

 MMsINC code: MMs00016667
Type: Ionized
Formula: C14H8NO2-
SMILES:   O=C([O-])c1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.223 g/mol  logS: -4.04995  SlogP: 1.7515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114657  Sterimol/B1: 2.83252  Sterimol/B2: 2.87209  Sterimol/B3: 4.56988
  Sterimol/B4: 4.72988  Sterimol/L: 12.255 
 
 Surface and Volume Properties
  Accessible surface: 407.409  Positive charged surface: 175.159  Negative charged surface: 221.179  Volume: 207.875
  Hydrophobic surface: 308.55  Hydrophilic surface: 98.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00016666
ACROSORGANICS-ZINC04181048