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IFLAB-ZINC04497096

 MMsINC code: MMs02054957
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(CC)c1cc(ccc1OCC)C(=O)NC1CC(=O)N(C1)c1cc(OC)ccc1
InChI:   InChI=1/C22H26N2O5/c1-4-28-19-10-9-15(11-20(19)29-5-2)22(26)23-16-12-21(25)24(14-16)17-7-6-8-18(13-17)27-3/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,23,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.25777  SlogP: 3.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249676  Sterimol/B1: 2.56474  Sterimol/B2: 3.26942  Sterimol/B3: 4.15847
  Sterimol/B4: 9.25553  Sterimol/L: 21.4602 
 
 Surface and Volume Properties
  Accessible surface: 726.624  Positive charged surface: 505.892  Negative charged surface: 220.732  Volume: 384.375
  Hydrophobic surface: 585.002  Hydrophilic surface: 141.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.