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CHEMBRIDGE-ZINC04539443

 MMsINC code: MMs00770967
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1N(C(C2C1C(=O)N(CCC)C2=O)c1cc(OC)c(O)cc1)c1ccccc1
InChI:   InChI=1/C21H22N2O5/c1-3-11-22-20(25)17-18(13-9-10-15(24)16(12-13)27-2)23(28-19(17)21(22)26)14-7-5-4-6-8-14/h4-10,12,17-19,24H,3,11H2,1-2H3/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.82327  SlogP: 2.7528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2454  Sterimol/B1: 2.88155  Sterimol/B2: 4.33078  Sterimol/B3: 6.3953
  Sterimol/B4: 7.78695  Sterimol/L: 15.2941 
 
 Surface and Volume Properties
  Accessible surface: 624.613  Positive charged surface: 416.697  Negative charged surface: 207.916  Volume: 356.375
  Hydrophobic surface: 471.712  Hydrophilic surface: 152.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.