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SIAL-ZINC05316548

 MMsINC code: MMs03929268
Type: Tautomer
Formula: C29H27NO6
SMILES:   O1C(c2c(cccc2)C1=O)/C(=C(\O)/c1ccccc1O)/C(=O)C(=O)Nc1c(cccc1
CC)C(C)C
InChI:   InChI=1/C29H27NO6/c1-4-17-10-9-14-18(16(2)3)24(17)30-28(34)26(33)23(25(32)21-13-7-8-15-22(21)31)27-19-11-5-6-12-20(19)29(35)36-27/h5-16,27,31-32H,4H2,1-3H3,(H,30,34)/b25-23+/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.536 g/mol  logS: -7.67883  SlogP: 5.56207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118654  Sterimol/B1: 2.12824  Sterimol/B2: 3.72673  Sterimol/B3: 4.68688
  Sterimol/B4: 11.3579  Sterimol/L: 15.8642 
 
 Surface and Volume Properties
  Accessible surface: 731.274  Positive charged surface: 407.813  Negative charged surface: 323.461  Volume: 460.125
  Hydrophobic surface: 527.262  Hydrophilic surface: 204.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03929267
SIAL-ZINC05316548