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ASINEX-ZINC04385904

 MMsINC code: MMs00330563
Type: Neutral
Formula: C16H17FN2O4
SMILES:   Fc1cc(ccc1)C1c2c([nH]nc2O)CC(O)(C)C1C(OC)=O
InChI:   InChI=1/C16H17FN2O4/c1-16(22)7-10-12(14(20)19-18-10)11(13(16)15(21)23-2)8-4-3-5-9(17)6-8/h3-6,11,13,22H,7H2,1-2H3,(H2,18,19,20)/t11-,13-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.32 g/mol  logS: -2.36881  SlogP: 1.48257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224616  Sterimol/B1: 2.42521  Sterimol/B2: 4.49589  Sterimol/B3: 5.39687
  Sterimol/B4: 6.64505  Sterimol/L: 11.7918 
 
 Surface and Volume Properties
  Accessible surface: 498.718  Positive charged surface: 339.782  Negative charged surface: 158.937  Volume: 281
  Hydrophobic surface: 312.593  Hydrophilic surface: 186.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00330564
ASINEX-ZINC04385904