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AURORAFEINCHEMIE-ZINC04028373

 MMsINC code: MMs00462693
Type: Neutral
Formula: C25H33NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)\C=C\C1C(CCC=C1C)(C)C)c2OC
InChI:   InChI=1/C25H33NO4/c1-16-7-6-11-25(2,3)19(16)9-8-18(27)14-20-22-17(10-12-26(20)4)13-21-23(24(22)28-5)30-15-29-21/h7-9,13,19-20H,6,10-12,14-15H2,1-5H3/b9-8+/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.542 g/mol  logS: -5.47601  SlogP: 4.94627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168919  Sterimol/B1: 2.92469  Sterimol/B2: 4.06398  Sterimol/B3: 5.7382
  Sterimol/B4: 10.0209  Sterimol/L: 15.1579 
 
 Surface and Volume Properties
  Accessible surface: 672.095  Positive charged surface: 527.552  Negative charged surface: 144.542  Volume: 414.25
  Hydrophobic surface: 566.93  Hydrophilic surface: 105.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00462694
AURORAFEINCHEMIE-ZINC04028373