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NANOSIN-ZINC01508870

 MMsINC code: MMs02196048
Type: Tautomer
Formula: C23H27NO6
SMILES:   O(C)c1ccc(cc1NC(=O)\C=C(\O)/c1ccc(OC)cc1)C(OCCC(C)C)=O
InChI:   InChI=1/C23H27NO6/c1-15(2)11-12-30-23(27)17-7-10-21(29-4)19(13-17)24-22(26)14-20(25)16-5-8-18(28-3)9-6-16/h5-10,13-15,25H,11-12H2,1-4H3,(H,24,26)/b20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -5.57668  SlogP: 4.4443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367092  Sterimol/B1: 3.01505  Sterimol/B2: 3.85636  Sterimol/B3: 7.09403
  Sterimol/B4: 8.34051  Sterimol/L: 18.2414 
 
 Surface and Volume Properties
  Accessible surface: 713.104  Positive charged surface: 519.155  Negative charged surface: 193.949  Volume: 402.125
  Hydrophobic surface: 563.149  Hydrophilic surface: 149.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02196046
NANOSIN-ZINC01508870