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PUBCHEM-ZINC02912036

 MMsINC code: MMs02958215
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC(C(O)=O)C
InChI:   InChI=1/C22H24N2O5/c1-4-29-18-11-7-16(8-12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-9-5-14(2)6-10-17/h5-13,15H,4H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/b19-13-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -5.21741  SlogP: 2.75392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510097  Sterimol/B1: 2.5197  Sterimol/B2: 3.11743  Sterimol/B3: 3.60018
  Sterimol/B4: 12.2543  Sterimol/L: 17.2728 
 
 Surface and Volume Properties
  Accessible surface: 695.946  Positive charged surface: 420.259  Negative charged surface: 275.687  Volume: 378.625
  Hydrophobic surface: 495.308  Hydrophilic surface: 200.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02958216
PUBCHEM-ZINC02912036