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ASINEX-ZINC00444245

 MMsINC code: MMs00135021
Type: Tautomer
Formula: C12H10FNO3
SMILES:   Fc1ccc(cc1)C1NC(=O)C(=O)C1C(=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/h2-5,9-10H,1H3,(H,14,17)/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.214 g/mol  logS: -2.40137  SlogP: 0.8664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26394  Sterimol/B1: 2.3284  Sterimol/B2: 3.18238  Sterimol/B3: 4.0853
  Sterimol/B4: 6.40655  Sterimol/L: 11.2039 
 
 Surface and Volume Properties
  Accessible surface: 397.103  Positive charged surface: 196.327  Negative charged surface: 200.776  Volume: 201.5
  Hydrophobic surface: 255.047  Hydrophilic surface: 142.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00135019
ASINEX-ZINC00444245