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CHEMBLOCK-ZINC01122410

 MMsINC code: MMs00516801
Type: Neutral
Formula: C24H22N2O5
SMILES:   O1c2c(OCC1CNC(=O)c1ccc(NC(=O)COc3ccccc3)cc1)cccc2
InChI:   InChI=1/C24H22N2O5/c27-23(16-29-19-6-2-1-3-7-19)26-18-12-10-17(11-13-18)24(28)25-14-20-15-30-21-8-4-5-9-22(21)31-20/h1-13,20H,14-16H2,(H,25,28)(H,26,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.62176  SlogP: 3.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011407  Sterimol/B1: 2.72468  Sterimol/B2: 3.13942  Sterimol/B3: 4.20844
  Sterimol/B4: 7.98815  Sterimol/L: 22.3129 
 
 Surface and Volume Properties
  Accessible surface: 736.607  Positive charged surface: 449.072  Negative charged surface: 287.535  Volume: 393.375
  Hydrophobic surface: 626.722  Hydrophilic surface: 109.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.