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PUBCHEM-ZINC03752657

 MMsINC code: MMs03070376
Type: Neutral
Formula: C22H22FNO3
SMILES:   Fc1ccc(cc1)-c1[nH]c2c(cc(OC3CCCCC3)cc2)c1CC(O)=O
InChI:   InChI=1/C22H22FNO3/c23-15-8-6-14(7-9-15)22-19(13-21(25)26)18-12-17(10-11-20(18)24-22)27-16-4-2-1-3-5-16/h6-12,16,24H,1-5,13H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.42 g/mol  logS: -5.91733  SlogP: 5.31257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492027  Sterimol/B1: 2.75594  Sterimol/B2: 4.23831  Sterimol/B3: 4.76976
  Sterimol/B4: 6.37599  Sterimol/L: 17.4531 
 
 Surface and Volume Properties
  Accessible surface: 611.309  Positive charged surface: 373.365  Negative charged surface: 234.008  Volume: 347.625
  Hydrophobic surface: 508.329  Hydrophilic surface: 102.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03070377
PUBCHEM-ZINC03752657