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ASINEX-ZINC00074315

 MMsINC code: MMs00069651
Type: Neutral
Formula: C15H18N2O4
SMILES:   Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C15H18N2O4/c1-8(2)21-14(19)12-9(3)16-15(20)17-13(12)10-5-4-6-11(18)7-10/h4-8,13,18H,1-3H3,(H2,16,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.81003  SlogP: 2.0672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170723  Sterimol/B1: 2.49862  Sterimol/B2: 2.51687  Sterimol/B3: 4.6336
  Sterimol/B4: 8.32313  Sterimol/L: 12.3969 
 
 Surface and Volume Properties
  Accessible surface: 488.884  Positive charged surface: 302.105  Negative charged surface: 186.779  Volume: 271.25
  Hydrophobic surface: 306.805  Hydrophilic surface: 182.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.