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AURORAFEINCHEMIE-ZINC02093476

 MMsINC code: MMs00449538
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)c2C)C(=CC1=O)CC
InChI:   InChI=1/C23H23NO6/c1-4-15-12-19(25)30-21-13(2)18(11-10-17(15)21)29-14(3)22(26)24-20(23(27)28)16-8-6-5-7-9-16/h5-12,14,20H,4H2,1-3H3,(H,24,26)(H,27,28)/t14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -6.09099  SlogP: 3.51232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573758  Sterimol/B1: 2.55234  Sterimol/B2: 3.22952  Sterimol/B3: 5.04694
  Sterimol/B4: 7.7594  Sterimol/L: 18.3164 
 
 Surface and Volume Properties
  Accessible surface: 686.078  Positive charged surface: 400.904  Negative charged surface: 285.174  Volume: 383.875
  Hydrophobic surface: 475.229  Hydrophilic surface: 210.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00449539
AURORAFEINCHEMIE-ZINC02093476