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ASINEX-ZINC04884632

 MMsINC code: MMs00393779
Type: Neutral
Formula: C19H24N2O5
SMILES:   O(C)c1ccc(cc1)C1NC(C2C1C(=O)N(CC)C2=O)(C(OCC)=O)C
InChI:   InChI=1/C19H24N2O5/c1-5-21-16(22)13-14(17(21)23)19(3,18(24)26-6-2)20-15(13)11-7-9-12(25-4)10-8-11/h7-10,13-15,20H,5-6H2,1-4H3/t13-,14-,15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -2.83009  SlogP: 1.3779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130065  Sterimol/B1: 2.72142  Sterimol/B2: 2.81516  Sterimol/B3: 5.06885
  Sterimol/B4: 8.38062  Sterimol/L: 15.6655 
 
 Surface and Volume Properties
  Accessible surface: 589.91  Positive charged surface: 411.285  Negative charged surface: 178.625  Volume: 341.375
  Hydrophobic surface: 436.411  Hydrophilic surface: 153.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.