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AURORAFEINCHEMIE-ZINC02093572

 MMsINC code: MMs00449553
Type: Ionized
Formula: C22H20NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(C(=O)[O-])c3ccccc3)c2C)C(=CC1=O)CC
InChI:   InChI=1/C22H21NO6/c1-3-14-11-19(25)29-21-13(2)17(10-9-16(14)21)28-12-18(24)23-20(22(26)27)15-7-5-4-6-8-15/h4-11,20H,3,12H2,1-2H3,(H,23,24)(H,26,27)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -6.02423  SlogP: 1.78912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600764  Sterimol/B1: 2.7563  Sterimol/B2: 3.92272  Sterimol/B3: 4.77696
  Sterimol/B4: 7.37131  Sterimol/L: 17.6639 
 
 Surface and Volume Properties
  Accessible surface: 673.039  Positive charged surface: 384.135  Negative charged surface: 288.904  Volume: 368.875
  Hydrophobic surface: 469.774  Hydrophilic surface: 203.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00449552
AURORAFEINCHEMIE-ZINC02093572