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NCID-ZINC05699135

MMsINC code: MMs02486118

Type: Ionized
Formula: C16H13O3-
SMILES:   OC\C(=C(\C(=O)[O-])/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C16H14O3/c17-11-14(12-7-3-1-4-8-12)15(16(18)19)13-9-5-2-6-10-13/h1-10,17H,11H2,(H,18,19)/p-1/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.277 g/mol  logS: -3.70509  SlogP: 1.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280647  Sterimol/B1: 2.51793  Sterimol/B2: 3.38631  Sterimol/B3: 4.17766
  Sterimol/B4: 8.43761  Sterimol/L: 10.5109 
 
 Surface and Volume Properties
  Accessible surface: 457.467  Positive charged surface: 256.656  Negative charged surface: 200.812  Volume: 248.75
  Hydrophobic surface: 348.826  Hydrophilic surface: 108.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs02486117
NCID-ZINC05699135