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CHEMBLOCK-ZINC00710020

 MMsINC code: MMs00507268
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.357 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: 0.23453  Sterimol/B1: 2.97781  Sterimol/B2: 3.48775  Sterimol/B3: 6.81379
  Sterimol/B4: 10.2016  Sterimol/L: 15.2648 
 
 Surface and Volume Properties
  Accessible surface: 688.03  Positive charged surface: 402.545  Negative charged surface: 285.485  Volume: 386
  Hydrophobic surface: 588.246  Hydrophilic surface: 99.784
 
 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.