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AURORAFEINCHEMIE-ZINC00134544

 MMsINC code: MMs00445942
Type: Neutral
Formula: C13H9NO4
SMILES:   O1C2=C(C(O)=CC1=O)C(=O)N(c1c2cccc1)C
InChI:   InChI=1/C13H9NO4/c1-14-8-5-3-2-4-7(8)12-11(13(14)17)9(15)6-10(16)18-12/h2-6,15H,1H3

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Potential Energy
Epot(MMFF94)=72.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.218 g/mol  logS: -3.24146  SlogP: 1.3728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836025  Sterimol/B1: 2.0988  Sterimol/B2: 2.29175  Sterimol/B3: 2.51312
  Sterimol/B4: 7.3871  Sterimol/L: 12.1284 
 
 Surface and Volume Properties
  Accessible surface: 412.382  Positive charged surface: 250.641  Negative charged surface: 161.741  Volume: 211.75
  Hydrophobic surface: 277.535  Hydrophilic surface: 134.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.