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CHEMBLOCK-ZINC02886287

 MMsINC code: MMs00534315
Type: Neutral
Formula: C18H20FNO3
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)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.36 g/mol  logS: -3.173  SlogP: 3.75677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146287  Sterimol/B1: 2.81557  Sterimol/B2: 4.20294  Sterimol/B3: 5.12971
  Sterimol/B4: 7.02113  Sterimol/L: 15.4931 
 
 Surface and Volume Properties
  Accessible surface: 554.465  Positive charged surface: 354.616  Negative charged surface: 199.849  Volume: 304.375
  Hydrophobic surface: 445.994  Hydrophilic surface: 108.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00534316
CHEMBLOCK-ZINC02886287