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ASINEX-ZINC04950693

 MMsINC code: MMs00411315
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)=86.2201 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: 0.156377  Sterimol/B1: 2.35193  Sterimol/B2: 3.13883  Sterimol/B3: 4.56157
  Sterimol/B4: 9.18025  Sterimol/L: 13.5549 
 
 Surface and Volume Properties
  Accessible surface: 535.978  Positive charged surface: 361.41  Negative charged surface: 174.568  Volume: 292.5
  Hydrophobic surface: 385.764  Hydrophilic surface: 150.214
 
 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