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ASINEX-ZINC04986904

 MMsINC code: MMs00423538
Type: Neutral
Formula: C23H23NO5
SMILES:   O(C)c1ccc(OC)cc1C1CC(=O)C2=C(NC(=O)CC2c2cc(O)ccc2)C1
InChI:   InChI=1/C23H23NO5/c1-28-16-6-7-21(29-2)17(11-16)14-9-19-23(20(26)10-14)18(12-22(27)24-19)13-4-3-5-15(25)8-13/h3-8,11,14,18,25H,9-10,12H2,1-2H3,(H,24,27)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -3.76553  SlogP: 3.4137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.094828  Sterimol/B1: 2.56769  Sterimol/B2: 4.40382  Sterimol/B3: 4.64595
  Sterimol/B4: 9.14476  Sterimol/L: 16.5385 
 
 Surface and Volume Properties
  Accessible surface: 645.741  Positive charged surface: 446.714  Negative charged surface: 199.027  Volume: 368.125
  Hydrophobic surface: 489.036  Hydrophilic surface: 156.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.