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IBS-ZINC03204425

 MMsINC code: MMs01870692
Type: Neutral
Formula: C13H12N2O4
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)C(O)=O
InChI:   InChI=1/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -1.74375  SlogP: 0.98797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479697  Sterimol/B1: 2.83526  Sterimol/B2: 3.0736  Sterimol/B3: 3.12004
  Sterimol/B4: 7.71385  Sterimol/L: 12.7656 
 
 Surface and Volume Properties
  Accessible surface: 454.865  Positive charged surface: 260.4  Negative charged surface: 188.622  Volume: 226.25
  Hydrophobic surface: 237.19  Hydrophilic surface: 217.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01870693
IBS-ZINC03204425