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IBS-ZINC02115988

 MMsINC code: MMs01788741
Type: Ionized
Formula: C24H27N2O5-
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)/p-1/b20-14-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.489 g/mol  logS: -5.73469  SlogP: 2.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660534  Sterimol/B1: 2.3223  Sterimol/B2: 3.38844  Sterimol/B3: 6.42331
  Sterimol/B4: 8.63475  Sterimol/L: 19.3266 
 
 Surface and Volume Properties
  Accessible surface: 736.032  Positive charged surface: 441.748  Negative charged surface: 294.283  Volume: 418.5
  Hydrophobic surface: 542.078  Hydrophilic surface: 193.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01788740
IBS-ZINC02115988