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SIAL-ZINC05316713

 MMsINC code: MMs03929335
Type: Tautomer
Formula: C26H21NO7
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(\O)/c1ccc(O)cc1O)/C(=O)C(=O)Nc1cc(C
)c(cc1)C
InChI:   InChI=1/C26H21NO7/c1-13-7-8-15(11-14(13)2)27-25(32)23(31)21(22(30)19-10-9-16(28)12-20(19)29)24-17-5-3-4-6-18(17)26(33)34-24/h3-12,24,28-30H,1-2H3,(H,27,32)/b22-21+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.454 g/mol  logS: -6.39812  SlogP: 4.19874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09061  Sterimol/B1: 2.64289  Sterimol/B2: 5.1061  Sterimol/B3: 5.79698
  Sterimol/B4: 6.37357  Sterimol/L: 18.6823 
 
 Surface and Volume Properties
  Accessible surface: 695.116  Positive charged surface: 412.114  Negative charged surface: 283.002  Volume: 408.875
  Hydrophobic surface: 486.621  Hydrophilic surface: 208.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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:


MMs03929331
SIAL-ZINC05316713