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MAYBRIDGE-ZINC02560047

 MMsINC code: MMs02159694
Type: Neutral
Formula: C22H27NO4
SMILES:   O(C(C)(C)C)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CO
InChI:   InChI=1/C22H27NO4/c1-22(2,3)27-13-15(12-24)23-21(25)26-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20,24H,12-14H2,1-3H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.461 g/mol  logS: -5.01437  SlogP: 3.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690404  Sterimol/B1: 2.04436  Sterimol/B2: 4.61194  Sterimol/B3: 6.43259
  Sterimol/B4: 6.52353  Sterimol/L: 18.7279 
 
 Surface and Volume Properties
  Accessible surface: 676.451  Positive charged surface: 438.66  Negative charged surface: 227.922  Volume: 371.625
  Hydrophobic surface: 543.079  Hydrophilic surface: 133.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.