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CHEMBLOCK-ZINC04686128

 MMsINC code: MMs00568548
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1038 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: 0.0613744  Sterimol/B1: 2.2497  Sterimol/B2: 2.80387  Sterimol/B3: 4.82914
  Sterimol/B4: 9.47043  Sterimol/L: 17.8575 
 
 Surface and Volume Properties
  Accessible surface: 648.143  Positive charged surface: 388.723  Negative charged surface: 259.42  Volume: 349.625
  Hydrophobic surface: 528.018  Hydrophilic surface: 120.125
 
 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


MMs00568549
CHEMBLOCK-ZINC04686128