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BACHEM-ZINC02555010

 MMsINC code: MMs00483603
Type: Ionized
Formula: C24H26NO6-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)CCC(NC(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C24H27NO6/c1-24(2,3)31-23(29)25-20(22(27)28)12-13-21(26)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.473 g/mol  logS: -5.82242  SlogP: 2.7655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336451  Sterimol/B1: 2.22153  Sterimol/B2: 4.62497  Sterimol/B3: 4.93141
  Sterimol/B4: 8.81872  Sterimol/L: 19.0591 
 
 Surface and Volume Properties
  Accessible surface: 727.956  Positive charged surface: 422.178  Negative charged surface: 295.858  Volume: 411.375
  Hydrophobic surface: 529.329  Hydrophilic surface: 198.627
 
 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:


MMs00483602
BACHEM-ZINC02555010