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IBS-ZINC02115988

 MMsINC code: MMs01788740
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(C(C)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C24H28N2O5/c1-15(2)21(24(29)30)26-23(28)20(25-22(27)18-8-6-5-7-9-18)14-17-10-12-19(13-11-17)31-16(3)4/h5-16,21H,1-4H3,(H,25,27)(H,26,28)(H,29,30)/b20-14-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -5.47424  SlogP: 3.4701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742047  Sterimol/B1: 2.01136  Sterimol/B2: 5.79201  Sterimol/B3: 6.26925
  Sterimol/B4: 7.17591  Sterimol/L: 18.4574 
 
 Surface and Volume Properties
  Accessible surface: 721.723  Positive charged surface: 435.852  Negative charged surface: 285.871  Volume: 413
  Hydrophobic surface: 519  Hydrophilic surface: 202.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01788741
IBS-ZINC02115988