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PUBCHEM-ZINC05996010

 MMsINC code: MMs03479972
Type: Neutral
Formula: C17H20FNO4
SMILES:   Fc1ccc(cc1)C(OC1CC2N(C(CC2)C1C(OC)=O)C)=O
InChI:   InChI=1/C17H20FNO4/c1-19-12-7-8-13(19)15(17(21)22-2)14(9-12)23-16(20)10-3-5-11(18)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.348 g/mol  logS: -3.02712  SlogP: 2.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739803  Sterimol/B1: 2.99402  Sterimol/B2: 4.14367  Sterimol/B3: 4.62419
  Sterimol/B4: 5.64549  Sterimol/L: 15.4021 
 
 Surface and Volume Properties
  Accessible surface: 533.565  Positive charged surface: 366.245  Negative charged surface: 167.32  Volume: 297.375
  Hydrophobic surface: 481.442  Hydrophilic surface: 52.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03479973
PUBCHEM-ZINC05996010