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ASINEX-ZINC04950693

 MMsINC code: MMs00411314
Type: Tautomer
Formula: C16H20N2O4
SMILES:   Oc1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C16H20N2O4/c1-10(19)13-14(11-4-6-12(20)7-5-11)18(9-8-17(2)3)16(22)15(13)21/h4-7,14,19-20H,8-9H2,1-3H3/b13-10-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -1.638  SlogP: 1.3337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196216  Sterimol/B1: 2.37023  Sterimol/B2: 4.17376  Sterimol/B3: 5.98991
  Sterimol/B4: 7.48216  Sterimol/L: 13.1167 
 
 Surface and Volume Properties
  Accessible surface: 534.838  Positive charged surface: 363.427  Negative charged surface: 171.411  Volume: 290
  Hydrophobic surface: 369.129  Hydrophilic surface: 165.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00411312
ASINEX-ZINC04950693