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ASINEX-ZINC04986896

 MMsINC code: MMs00423533
Type: Neutral
Formula: C23H23NO5
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)C2=C(NC(=O)CC2c2ccc(O)cc2)C1
InChI:   InChI=1/C23H23NO5/c1-28-20-8-5-14(11-21(20)29-2)15-9-18-23(19(26)10-15)17(12-22(27)24-18)13-3-6-16(25)7-4-13/h3-8,11,15,17,25H,9-10,12H2,1-2H3,(H,24,27)/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.747 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: 0.0901815  Sterimol/B1: 4.05027  Sterimol/B2: 4.47094  Sterimol/B3: 4.57319
  Sterimol/B4: 6.94439  Sterimol/L: 17.3661 
 
 Surface and Volume Properties
  Accessible surface: 654.373  Positive charged surface: 446.843  Negative charged surface: 207.529  Volume: 368
  Hydrophobic surface: 491.477  Hydrophilic surface: 162.896
 
 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.