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CHEMBRIDGE-ZINC02280570

 MMsINC code: MMs00706010
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(C)c1ccccc1C(=O)N\C(=C\c1ccccc1)\C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C23H26N2O5/c1-15(2)13-19(23(28)29)25-22(27)18(14-16-9-5-4-6-10-16)24-21(26)17-11-7-8-12-20(17)30-3/h4-12,14-15,19H,13H2,1-3H3,(H,24,26)(H,25,27)(H,28,29)/b18-14-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -5.64849  SlogP: 3.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143673  Sterimol/B1: 2.53952  Sterimol/B2: 6.32505  Sterimol/B3: 7.38596
  Sterimol/B4: 7.66323  Sterimol/L: 16.4003 
 
 Surface and Volume Properties
  Accessible surface: 701.391  Positive charged surface: 436.932  Negative charged surface: 264.46  Volume: 398.375
  Hydrophobic surface: 524.603  Hydrophilic surface: 176.788
 
 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


MMs00706011
CHEMBRIDGE-ZINC02280570