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ASINEX-ZINC00381107

 MMsINC code: MMs00127524
Type: Tautomer
Formula: C17H19NO4
SMILES:   O1CCCC1CN1C(C(C(=O)C)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C17H19NO4/c1-11(19)14-15(12-6-3-2-4-7-12)18(17(21)16(14)20)10-13-8-5-9-22-13/h2-4,6-7,13-15H,5,8-10H2,1H3/t13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -2.69542  SlogP: 1.6187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194541  Sterimol/B1: 3.23962  Sterimol/B2: 4.20741  Sterimol/B3: 5.21122
  Sterimol/B4: 5.89459  Sterimol/L: 12.885 
 
 Surface and Volume Properties
  Accessible surface: 494.415  Positive charged surface: 326.716  Negative charged surface: 167.699  Volume: 285.75
  Hydrophobic surface: 393.057  Hydrophilic surface: 101.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00127522
ASINEX-ZINC00381107