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ASINEX-ZINC04993146

 MMsINC code: MMs00425389
Type: Tautomer
Formula: C21H19NO6
SMILES:   O(C)c1cc(ccc1)C\1N(CCC(O)=O)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C21H19NO6/c1-28-15-9-5-8-14(12-15)18-17(19(25)13-6-3-2-4-7-13)20(26)21(27)22(18)11-10-16(23)24/h2-9,12,18,25H,10-11H2,1H3,(H,23,24)/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -3.79074  SlogP: 2.6871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.28724  Sterimol/B1: 2.2628  Sterimol/B2: 4.98153  Sterimol/B3: 5.02445
  Sterimol/B4: 9.28592  Sterimol/L: 13.9716 
 
 Surface and Volume Properties
  Accessible surface: 591.975  Positive charged surface: 364.254  Negative charged surface: 227.721  Volume: 349.25
  Hydrophobic surface: 372.254  Hydrophilic surface: 219.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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:


MMs00425386
ASINEX-ZINC04993146