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ASINEX-ZINC02341741

 MMsINC code: MMs00269533
Type: Tautomer
Formula: C24H27NO6
SMILES:   O(CC)c1cc(ccc1O)C\1N(CCCOC)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C24H27NO6/c1-4-31-19-14-17(10-11-18(19)26)21-20(22(27)16-8-6-15(2)7-9-16)23(28)24(29)25(21)12-5-13-30-3/h6-11,14,21,26-27H,4-5,12-13H2,1-3H3/b22-20+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.69657  SlogP: 3.65302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102135  Sterimol/B1: 2.06855  Sterimol/B2: 2.4608  Sterimol/B3: 5.78576
  Sterimol/B4: 11.4314  Sterimol/L: 18.5015 
 
 Surface and Volume Properties
  Accessible surface: 719.235  Positive charged surface: 512.21  Negative charged surface: 207.026  Volume: 408
  Hydrophobic surface: 541.645  Hydrophilic surface: 177.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00269530
ASINEX-ZINC02341741