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CHEMBLOCK-ZINC00081754

 MMsINC code: MMs00494801
Type: Tautomer
Formula: C19H18N2O4
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CC(O)C)C1=O)c1cccnc1
InChI:   InChI=1/C19H18N2O4/c1-12(22)11-21-16(14-8-5-9-20-10-14)15(18(24)19(21)25)17(23)13-6-3-2-4-7-13/h2-10,12,15-16,22H,11H2,1H3/t12-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.363 g/mol  logS: -2.62747  SlogP: 1.5094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188237  Sterimol/B1: 3.72104  Sterimol/B2: 4.47156  Sterimol/B3: 4.92639
  Sterimol/B4: 6.3133  Sterimol/L: 14.5761 
 
 Surface and Volume Properties
  Accessible surface: 536.029  Positive charged surface: 323.471  Negative charged surface: 212.558  Volume: 314.125
  Hydrophobic surface: 366.575  Hydrophilic surface: 169.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00494799
CHEMBLOCK-ZINC00081754