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CHEMBLOCK-ZINC02886287

 MMsINC code: MMs00534316
Type: Ionized
Formula: C18H19FNO3-
SMILES:   Fc1ccc(cc1)-c1n(CC2OCCC2)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C18H20FNO3/c19-14-5-3-13(4-6-14)17-9-7-15(8-10-18(21)22)20(17)12-16-2-1-11-23-16/h3-7,9,16H,1-2,8,10-12H2,(H,21,22)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.352 g/mol  logS: -3.43345  SlogP: 2.42207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151494  Sterimol/B1: 2.75934  Sterimol/B2: 3.15736  Sterimol/B3: 4.47486
  Sterimol/B4: 8.07702  Sterimol/L: 14.7498 
 
 Surface and Volume Properties
  Accessible surface: 539.796  Positive charged surface: 329.422  Negative charged surface: 210.374  Volume: 303
  Hydrophobic surface: 438.285  Hydrophilic surface: 101.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00534315
CHEMBLOCK-ZINC02886287