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CHEMBLOCK-ZINC00052578

 MMsINC code: MMs00489836
Type: Tautomer
Formula: C19H15NO5
SMILES:   O1c2cc(ccc2OC1)C1NC(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H15NO5/c1-10-2-4-11(5-3-10)17(21)15-16(20-19(23)18(15)22)12-6-7-13-14(8-12)25-9-24-13/h2-8,15-16H,9H2,1H3,(H,20,23)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.331 g/mol  logS: -4.29595  SlogP: 2.05832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175566  Sterimol/B1: 3.19213  Sterimol/B2: 3.35861  Sterimol/B3: 4.25114
  Sterimol/B4: 7.59769  Sterimol/L: 13.9005 
 
 Surface and Volume Properties
  Accessible surface: 515.037  Positive charged surface: 305.246  Negative charged surface: 209.792  Volume: 299.75
  Hydrophobic surface: 324.369  Hydrophilic surface: 190.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00489833
CHEMBLOCK-ZINC00052578