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CHEMBLOCK-ZINC04686124

 MMsINC code: MMs00568546
Type: Neutral
Formula: C21H22FNO4
SMILES:   Fc1cc(ccc1)C(=O)NC(CC(O)=O)c1ccc(OC2CCCC2)cc1
InChI:   InChI=1/C21H22FNO4/c22-16-5-3-4-15(12-16)21(26)23-19(13-20(24)25)14-8-10-18(11-9-14)27-17-6-1-2-7-17/h3-5,8-12,17,19H,1-2,6-7,13H2,(H,23,26)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9718 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: 0.0778671  Sterimol/B1: 2.36086  Sterimol/B2: 2.91413  Sterimol/B3: 4.76014
  Sterimol/B4: 9.98123  Sterimol/L: 17.1211 
 
 Surface and Volume Properties
  Accessible surface: 646.24  Positive charged surface: 388.269  Negative charged surface: 257.97  Volume: 347.5
  Hydrophobic surface: 524.947  Hydrophilic surface: 121.293
 
 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


MMs00568547
CHEMBLOCK-ZINC04686124