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PUBCHEM-ZINC02244311

 MMsINC code: MMs02884627
Type: Ionized
Formula: C24H25N2O6-
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c(n(c1)C(OC(C)(C)C)=O)cccc2)C(=O)[O
-]
InChI:   InChI=1/C24H26N2O6/c1-24(2,3)32-23(30)26-14-17(18-11-7-8-12-20(18)26)13-19(21(27)28)25-22(29)31-15-16-9-5-4-6-10-16/h4-12,14,19H,13,15H2,1-3H3,(H,25,29)(H,27,28)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.472 g/mol  logS: -5.32316  SlogP: 3.27827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121905  Sterimol/B1: 3.49439  Sterimol/B2: 4.17036  Sterimol/B3: 4.68043
  Sterimol/B4: 8.85904  Sterimol/L: 18.2905 
 
 Surface and Volume Properties
  Accessible surface: 707.593  Positive charged surface: 411.959  Negative charged surface: 292.433  Volume: 419.625
  Hydrophobic surface: 502.738  Hydrophilic surface: 204.855
 
 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:


MMs02884626
PUBCHEM-ZINC02244311