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CHEMBLOCK-ZINC04653997

 MMsINC code: MMs00568219
Type: Neutral
Formula: C21H22FNO4
SMILES:   Fc1ccccc1C(=O)NC(CC(O)=O)c1ccc(OC2CCCC2)cc1
InChI:   InChI=1/C21H22FNO4/c22-18-8-4-3-7-17(18)21(26)23-19(13-20(24)25)14-9-11-16(12-10-14)27-15-5-1-2-6-15/h3-4,7-12,15,19H,1-2,5-6,13H2,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.408 g/mol  logS: -4.47795  SlogP: 4.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616261  Sterimol/B1: 2.71886  Sterimol/B2: 3.44962  Sterimol/B3: 5.14283
  Sterimol/B4: 8.28126  Sterimol/L: 17.8549 
 
 Surface and Volume Properties
  Accessible surface: 643.888  Positive charged surface: 391.67  Negative charged surface: 252.217  Volume: 349.125
  Hydrophobic surface: 527.212  Hydrophilic surface: 116.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00568220
CHEMBLOCK-ZINC04653997