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ASINEX-ZINC00350706

 MMsINC code: MMs00122535
Type: Neutral
Formula: C18H15NO3
SMILES:   OC(=O)C(CC(=O)c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H15NO3/c20-17(12-6-2-1-3-7-12)10-14(18(21)22)15-11-19-16-9-5-4-8-13(15)16/h1-9,11,14,19H,10H2,(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -3.56138  SlogP: 3.6091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12072  Sterimol/B1: 3.15355  Sterimol/B2: 4.19407  Sterimol/B3: 4.41341
  Sterimol/B4: 6.33453  Sterimol/L: 15.9683 
 
 Surface and Volume Properties
  Accessible surface: 534.685  Positive charged surface: 286.215  Negative charged surface: 244.149  Volume: 280.25
  Hydrophobic surface: 391.623  Hydrophilic surface: 143.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00122536
ASINEX-ZINC00350706