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PUBCHEM-ZINC06155430

 MMsINC code: MMs03567294
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C22H24N2O5/c1-3-28-18-13-16(9-10-17(18)25)20-19(14(2)23-22(27)24-20)21(26)29-12-11-15-7-5-4-6-8-15/h4-10,13,19-20,25H,2-3,11-12H2,1H3,(H2,23,24,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.09251  SlogP: 3.15607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167618  Sterimol/B1: 2.07175  Sterimol/B2: 3.03496  Sterimol/B3: 5.62825
  Sterimol/B4: 11.0237  Sterimol/L: 15.9705 
 
 Surface and Volume Properties
  Accessible surface: 664.035  Positive charged surface: 409.497  Negative charged surface: 254.537  Volume: 377.5
  Hydrophobic surface: 444.534  Hydrophilic surface: 219.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.