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PUBCHEM-ZINC06933527

 MMsINC code: MMs03906789
Type: Neutral
Formula: C24H19NO6
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)NC(C(O)=O)c1ccccc1)c2C
InChI:   InChI=1/C24H19NO6/c1-14-19(12-11-17-16-9-5-6-10-18(16)24(29)31-22(14)17)30-13-20(26)25-21(23(27)28)15-7-3-2-4-8-15/h2-12,21H,13H2,1H3,(H,25,26)(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.417 g/mol  logS: -6.83872  SlogP: 3.61102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303518  Sterimol/B1: 2.06318  Sterimol/B2: 3.38881  Sterimol/B3: 4.54276
  Sterimol/B4: 7.92253  Sterimol/L: 20.5528 
 
 Surface and Volume Properties
  Accessible surface: 683.375  Positive charged surface: 369.071  Negative charged surface: 304.321  Volume: 381.375
  Hydrophobic surface: 511.225  Hydrophilic surface: 172.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03906790
PUBCHEM-ZINC06933527