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PUBCHEM-ZINC06228629

 MMsINC code: MMs03623681
Type: Neutral
Formula: C22H19NO7
SMILES:   O1C(C2C(C1(C(OC)=O)C(OC)=O)C(=O)N(C2=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H19NO7/c1-28-20(26)22(21(27)29-2)16-15(17(30-22)13-9-5-3-6-10-13)18(24)23(19(16)25)14-11-7-4-8-12-14/h3-12,15-17H,1-2H3/t15-,16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.394 g/mol  logS: -4.40581  SlogP: 1.744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171859  Sterimol/B1: 2.37927  Sterimol/B2: 2.6817  Sterimol/B3: 5.21759
  Sterimol/B4: 11.6278  Sterimol/L: 15.37 
 
 Surface and Volume Properties
  Accessible surface: 632.279  Positive charged surface: 403.407  Negative charged surface: 228.873  Volume: 363
  Hydrophobic surface: 539.302  Hydrophilic surface: 92.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.