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CHEMBLOCK-ZINC03622917

 MMsINC code: MMs00538370
Type: Neutral
Formula: C24H25NO6
SMILES:   O(CC)c1ccc(cc1OC)C(NC(=O)COc1cc2c(cc1)cccc2)CC(O)=O
InChI:   InChI=1/C24H25NO6/c1-3-30-21-11-9-18(13-22(21)29-2)20(14-24(27)28)25-23(26)15-31-19-10-8-16-6-4-5-7-17(16)12-19/h4-13,20H,3,14-15H2,1-2H3,(H,25,26)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -5.55934  SlogP: 4.0536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470484  Sterimol/B1: 2.44535  Sterimol/B2: 4.26762  Sterimol/B3: 4.71204
  Sterimol/B4: 9.35097  Sterimol/L: 21.5486 
 
 Surface and Volume Properties
  Accessible surface: 739.861  Positive charged surface: 483.085  Negative charged surface: 247.623  Volume: 400.5
  Hydrophobic surface: 577.054  Hydrophilic surface: 162.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00538371
CHEMBLOCK-ZINC03622917