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CHEMBLOCK-ZINC00710018

 MMsINC code: MMs00507266
Type: Neutral
Formula: C24H21NO6
SMILES:   O1C(ON(CC1COc1ccccc1)C(=O)c1ccccc1)c1cc2OCOc2cc1
InChI:   InChI=1/C24H21NO6/c26-23(17-7-3-1-4-8-17)25-14-20(15-27-19-9-5-2-6-10-19)30-24(31-25)18-11-12-21-22(13-18)29-16-28-21/h1-13,20,24H,14-16H2/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.433 g/mol  logS: -5.41951  SlogP: 4.0612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335501  Sterimol/B1: 3.29697  Sterimol/B2: 3.4559  Sterimol/B3: 3.9621
  Sterimol/B4: 9.8218  Sterimol/L: 18.5496 
 
 Surface and Volume Properties
  Accessible surface: 696.372  Positive charged surface: 410.355  Negative charged surface: 286.017  Volume: 387.875
  Hydrophobic surface: 593.134  Hydrophilic surface: 103.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.