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CHEMBRIDGE-ZINC01786949

 MMsINC code: MMs00697515
Type: Ionized
Formula: C26H22NO7-
SMILES:   O(C(=O)c1ccccc1)C(C(OC(=O)c1ccccc1)C(=O)[O-])C(=O)Nc1ccc(cc1
)CC
InChI:   InChI=1/C26H23NO7/c1-2-17-13-15-20(16-14-17)27-23(28)21(33-25(31)18-9-5-3-6-10-18)22(24(29)30)34-26(32)19-11-7-4-8-12-19/h3-16,21-22H,2H2,1H3,(H,27,28)(H,29,30)/p-1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.462 g/mol  logS: -7.18454  SlogP: 2.38857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592306  Sterimol/B1: 2.17933  Sterimol/B2: 3.55285  Sterimol/B3: 4.33303
  Sterimol/B4: 10.7165  Sterimol/L: 18.1835 
 
 Surface and Volume Properties
  Accessible surface: 736.859  Positive charged surface: 377.231  Negative charged surface: 359.628  Volume: 428.5
  Hydrophobic surface: 564.532  Hydrophilic surface: 172.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00697514
CHEMBRIDGE-ZINC01786949