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BACHEM-ZINC02560715

 MMsINC code: MMs00483845
Type: Ionized
Formula: C23H24NO6-
SMILES:   O(C(C)(C)C)C(=O)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(=O)[O-]
InChI:   InChI=1/C23H25NO6/c1-23(2,3)30-21(27)19(12-20(25)26)24-22(28)29-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,26)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.446 g/mol  logS: -5.62065  SlogP: 2.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342796  Sterimol/B1: 1.98317  Sterimol/B2: 5.06241  Sterimol/B3: 5.33432
  Sterimol/B4: 6.35344  Sterimol/L: 18.8185 
 
 Surface and Volume Properties
  Accessible surface: 693.893  Positive charged surface: 390.179  Negative charged surface: 293.127  Volume: 392.625
  Hydrophobic surface: 515.897  Hydrophilic surface: 177.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00483844
BACHEM-ZINC02560715