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IBS-ZINC04023275

 MMsINC code: MMs01874326
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(CC)c1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(O)=O
InChI:   InChI=1/C21H22N2O5/c1-2-28-18-11-7-6-10-16(18)14-17(21(27)22-13-12-19(24)25)23-20(26)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.2982  SlogP: 2.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133545  Sterimol/B1: 2.26422  Sterimol/B2: 2.27072  Sterimol/B3: 6.56998
  Sterimol/B4: 12.1197  Sterimol/L: 16.1619 
 
 Surface and Volume Properties
  Accessible surface: 672.576  Positive charged surface: 413.326  Negative charged surface: 259.25  Volume: 363.125
  Hydrophobic surface: 491.526  Hydrophilic surface: 181.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01874327
IBS-ZINC04023275