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NCID-ZINC05004774

 MMsINC code: MMs02427012
Type: Tautomer
Formula: C30H30N2O6
SMILES:   O1c2cc(ccc2OC1)C(\C(=C(/O)\NCc1ccccc1)\C(=O)C)C(C(=O)C)C(=O)
NCc1ccccc1
InChI:   InChI=1/C30H30N2O6/c1-19(33)26(29(35)31-16-21-9-5-3-6-10-21)28(23-13-14-24-25(15-23)38-18-37-24)27(20(2)34)30(36)32-17-22-11-7-4-8-12-22/h3-15,26,28,32,36H,16-18H2,1-2H3,(H,31,35)/b30-27+/t26-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=222.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.578 g/mol  logS: -5.40423  SlogP: 4.7017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236838  Sterimol/B1: 2.42949  Sterimol/B2: 2.83729  Sterimol/B3: 7.9979
  Sterimol/B4: 10.491  Sterimol/L: 18.2306 
 
 Surface and Volume Properties
  Accessible surface: 781.922  Positive charged surface: 457.944  Negative charged surface: 323.978  Volume: 486.875
  Hydrophobic surface: 620.782  Hydrophilic surface: 161.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02427008
NCID-ZINC05004774