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CHEMBLOCK-ZINC03958698

 MMsINC code: MMs00541129
Type: Neutral
Formula: C23H24N2O5
SMILES:   o1nc(-c2ccccc2)c(C(=O)NC(CC(O)=O)c2ccc(OC(C)C)cc2)c1C
InChI:   InChI=1/C23H24N2O5/c1-14(2)29-18-11-9-16(10-12-18)19(13-20(26)27)24-23(28)21-15(3)30-25-22(21)17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,24,28)(H,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.23639  SlogP: 4.47852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753227  Sterimol/B1: 2.57082  Sterimol/B2: 2.64422  Sterimol/B3: 5.07773
  Sterimol/B4: 9.36694  Sterimol/L: 18.8063 
 
 Surface and Volume Properties
  Accessible surface: 668.415  Positive charged surface: 380.278  Negative charged surface: 288.136  Volume: 391.875
  Hydrophobic surface: 494.574  Hydrophilic surface: 173.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00541130
CHEMBLOCK-ZINC03958698