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AURORAFEINCHEMIE-ZINC06740893

 MMsINC code: MMs00480694
Type: Neutral
Formula: C15H12N2O4
SMILES:   O(C)c1cc(ccc1O)-c1[nH]c2c(n1)cc(cc2)C(O)=O
InChI:   InChI=1/C15H12N2O4/c1-21-13-7-8(3-5-12(13)18)14-16-10-4-2-9(15(19)20)6-11(10)17-14/h2-7,18H,1H3,(H,16,17)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.271 g/mol  logS: -4.14807  SlogP: 2.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00447692  Sterimol/B1: 2.30764  Sterimol/B2: 2.36736  Sterimol/B3: 2.38163
  Sterimol/B4: 7.23261  Sterimol/L: 16.3112 
 
 Surface and Volume Properties
  Accessible surface: 509.92  Positive charged surface: 321.911  Negative charged surface: 188.009  Volume: 253
  Hydrophobic surface: 322.547  Hydrophilic surface: 187.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00480695
AURORAFEINCHEMIE-ZINC06740893