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ACROSORGANICS-ZINC06661984

 MMsINC code: MMs00019058
Type: Neutral
Formula: C13H9F2NO4
SMILES:   Fc1c2OC(CN3C=C(C(O)=O)C(=O)c(cc1F)c23)C
InChI:   InChI=1/C13H9F2NO4/c1-5-3-16-4-7(13(18)19)11(17)6-2-8(14)9(15)12(20-5)10(6)16/h2,4-5H,3H2,1H3,(H,18,19)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.214 g/mol  logS: -3.16043  SlogP: 1.7169  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286303  Sterimol/B1: 2.81084  Sterimol/B2: 2.94405  Sterimol/B3: 3.13608
  Sterimol/B4: 7.68836  Sterimol/L: 12.919 
 
 Surface and Volume Properties
  Accessible surface: 441.432  Positive charged surface: 247.606  Negative charged surface: 193.826  Volume: 223.25
  Hydrophobic surface: 279.771  Hydrophilic surface: 161.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00019059
ACROSORGANICS-ZINC06661984