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ASINEX-ZINC00891620

 MMsINC code: MMs00209659
Type: Tautomer
Formula: C15H15NO6
SMILES:   Oc1ccc(cc1)C\1N(CC(OC)=O)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C15H15NO6/c1-8(17)12-13(9-3-5-10(18)6-4-9)16(7-11(19)22-2)15(21)14(12)20/h3-6,13,17-18H,7H2,1-2H3/b12-8+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.286 g/mol  logS: -2.14828  SlogP: 0.9451  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214977  Sterimol/B1: 2.3308  Sterimol/B2: 3.13297  Sterimol/B3: 4.76889
  Sterimol/B4: 9.59996  Sterimol/L: 13.0472 
 
 Surface and Volume Properties
  Accessible surface: 515.761  Positive charged surface: 314.346  Negative charged surface: 201.414  Volume: 269.875
  Hydrophobic surface: 326.209  Hydrophilic surface: 189.552
 
 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:


MMs00209656
ASINEX-ZINC00891620