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CHEMDIV-ZINC05201045

 MMsINC code: MMs00995209
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(CC(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C24H22N2O5/c1-15-7-8-16(2)21(13-15)31-14-22(27)26-20-6-4-3-5-19(20)23(28)25-18-11-9-17(10-12-18)24(29)30/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -6.00547  SlogP: 4.27144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282245  Sterimol/B1: 2.55256  Sterimol/B2: 2.74421  Sterimol/B3: 5.09234
  Sterimol/B4: 11.3896  Sterimol/L: 18.6328 
 
 Surface and Volume Properties
  Accessible surface: 723.326  Positive charged surface: 425.145  Negative charged surface: 298.181  Volume: 392.75
  Hydrophobic surface: 562.081  Hydrophilic surface: 161.245
 
 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


MMs00995210
CHEMDIV-ZINC05201045