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ASINEX-ZINC04976812

 MMsINC code: MMs00420441
Type: Neutral
Formula: C20H21FN2O5
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1occc1)\C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C20H21FN2O5/c1-12(2)10-16(20(26)27)23-18(24)15(11-13-5-7-14(21)8-6-13)22-19(25)17-4-3-9-28-17/h3-9,11-12,16H,10H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/b15-11+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.395 g/mol  logS: -5.64466  SlogP: 2.8051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209909  Sterimol/B1: 2.48218  Sterimol/B2: 2.54578  Sterimol/B3: 6.6959
  Sterimol/B4: 9.57845  Sterimol/L: 15.1758 
 
 Surface and Volume Properties
  Accessible surface: 649.688  Positive charged surface: 368.842  Negative charged surface: 280.846  Volume: 355
  Hydrophobic surface: 482.298  Hydrophilic surface: 167.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00420442
ASINEX-ZINC04976812