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ASINEX-ZINC00882245

 MMsINC code: MMs00206445
Type: Ionized
Formula: C19H21N2O5-
SMILES:   O1CCN(CC1)C(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)[O-])cc1
InChI:   InChI=1/C19H22N2O5/c22-17(15-3-1-2-4-16(15)19(24)25)20-14-7-5-13(6-8-14)18(23)21-9-11-26-12-10-21/h1-2,5-8,15-16H,3-4,9-12H2,(H,20,22)(H,24,25)/p-1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.386 g/mol  logS: -2.10634  SlogP: 0.4298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051861  Sterimol/B1: 2.75542  Sterimol/B2: 2.99812  Sterimol/B3: 5.76084
  Sterimol/B4: 6.0547  Sterimol/L: 18.9559 
 
 Surface and Volume Properties
  Accessible surface: 596.185  Positive charged surface: 396.36  Negative charged surface: 199.824  Volume: 333.125
  Hydrophobic surface: 429.912  Hydrophilic surface: 166.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00206444
ASINEX-ZINC00882245