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IFLAB-ZINC04339659

 MMsINC code: MMs02043908
Type: Neutral
Formula: C23H25NO4
SMILES:   O\1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)/C/1=C\c1ccc(OC)cc1
InChI:   InChI=1/C23H25NO4/c1-15-4-3-11-24(13-15)14-19-20(25)10-9-18-22(26)21(28-23(18)19)12-16-5-7-17(27-2)8-6-16/h5-10,12,15,25H,3-4,11,13-14H2,1-2H3/b21-12-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -5.06429  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142348  Sterimol/B1: 2.09956  Sterimol/B2: 3.75171  Sterimol/B3: 4.29179
  Sterimol/B4: 11.1689  Sterimol/L: 13.8574 
 
 Surface and Volume Properties
  Accessible surface: 634.354  Positive charged surface: 436.583  Negative charged surface: 197.771  Volume: 371.875
  Hydrophobic surface: 508.12  Hydrophilic surface: 126.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02043909
IFLAB-ZINC04339659