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NANOSIN-ZINC01508870

 MMsINC code: MMs02196049
Type: Tautomer
Formula: C23H27NO6
SMILES:   O(C)c1ccc(cc1N/C(/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/h5-10,13-15,24,26H,11-12H2,1-4H3/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -5.55836  SlogP: 4.6009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.054616  Sterimol/B1: 2.57236  Sterimol/B2: 3.79934  Sterimol/B3: 6.21766
  Sterimol/B4: 9.40844  Sterimol/L: 21.4818 
 
 Surface and Volume Properties
  Accessible surface: 745.489  Positive charged surface: 524.516  Negative charged surface: 220.973  Volume: 403.25
  Hydrophobic surface: 580.185  Hydrophilic surface: 165.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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