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NANOSIN-ZINC01508870

 MMsINC code: MMs02196047
Type: Tautomer
Formula: C23H27NO6
SMILES:   O(C)c1ccc(cc1NC(=O)CC(=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/h5-10,13,15H,11-12,14H2,1-4H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -5.61005  SlogP: 4.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124756  Sterimol/B1: 2.54449  Sterimol/B2: 3.62324  Sterimol/B3: 3.7053
  Sterimol/B4: 9.67085  Sterimol/L: 23.6904 
 
 Surface and Volume Properties
  Accessible surface: 752.728  Positive charged surface: 532.381  Negative charged surface: 220.348  Volume: 402.5
  Hydrophobic surface: 589.418  Hydrophilic surface: 163.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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