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NCID-ZINC05924708

 MMsINC code: MMs02511931
Type: Neutral
Formula: C23H22N2O6
SMILES:   O(C)c1ccc(cc1)C1CC(=O)CC(C12C(=O)NC(=O)NC2=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H22N2O6/c1-30-16-7-3-13(4-8-16)18-11-15(26)12-19(14-5-9-17(31-2)10-6-14)23(18)20(27)24-22(29)25-21(23)28/h3-10,18-19H,11-12H2,1-2H3,(H2,24,25,27,28,29)/t18-,19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.437 g/mol  logS: -3.91148  SlogP: 2.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129474  Sterimol/B1: 2.48872  Sterimol/B2: 3.4698  Sterimol/B3: 4.66618
  Sterimol/B4: 8.67073  Sterimol/L: 16.911 
 
 Surface and Volume Properties
  Accessible surface: 625.518  Positive charged surface: 403.649  Negative charged surface: 221.87  Volume: 376.5
  Hydrophobic surface: 447.121  Hydrophilic surface: 178.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.