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ASINEX-ZINC00444245

 MMsINC code: MMs00135023
Type: Tautomer
Formula: C12H10FNO3
SMILES:   Fc1ccc(cc1)C\1NC(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C12H10FNO3/c1-6(15)9-10(14-12(17)11(9)16)7-2-4-8(13)5-3-7/h2-5,10,15H,1H3,(H,14,17)/b9-6+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.214 g/mol  logS: -2.50303  SlogP: 1.4932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208772  Sterimol/B1: 2.46475  Sterimol/B2: 2.86174  Sterimol/B3: 4.31675
  Sterimol/B4: 6.98841  Sterimol/L: 11.2581 
 
 Surface and Volume Properties
  Accessible surface: 402.943  Positive charged surface: 195.944  Negative charged surface: 206.998  Volume: 202
  Hydrophobic surface: 268.504  Hydrophilic surface: 134.439
 
 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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Parent related molecule:


MMs00135019
ASINEX-ZINC00444245