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ASINEX-ZINC04976714

 MMsINC code: MMs00420323
Type: Neutral
Formula: C16H17NO4
SMILES:   O=C1N(C(=O)C2C1CC(CC2)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H17NO4/c1-9-2-7-12-13(8-9)15(19)17(14(12)18)11-5-3-10(4-6-11)16(20)21/h3-6,9,12-13H,2,7-8H2,1H3,(H,20,21)/t9-,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -3.59753  SlogP: 2.3104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766864  Sterimol/B1: 2.15937  Sterimol/B2: 2.92024  Sterimol/B3: 4.65913
  Sterimol/B4: 5.75268  Sterimol/L: 15.7614 
 
 Surface and Volume Properties
  Accessible surface: 495.468  Positive charged surface: 304.035  Negative charged surface: 191.433  Volume: 266
  Hydrophobic surface: 316.013  Hydrophilic surface: 179.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00420324
ASINEX-ZINC04976714