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ASINEX-ZINC04385452

 MMsINC code: MMs00330159
Type: Tautomer
Formula: C20H15NO4
SMILES:   O(CC)c1cc2c(cc1)C(=O)C(C2=O)C=1Nc2c(cccc2)C(=O)C=1
InChI:   InChI=1/C20H15NO4/c1-2-25-11-7-8-12-14(9-11)20(24)18(19(12)23)16-10-17(22)13-5-3-4-6-15(13)21-16/h3-10,18H,2H2,1H3,(H,21,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.343 g/mol  logS: -4.89353  SlogP: 3.2728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0608161  Sterimol/B1: 3.45471  Sterimol/B2: 4.09642  Sterimol/B3: 4.90516
  Sterimol/B4: 6.02328  Sterimol/L: 17.1704 
 
 Surface and Volume Properties
  Accessible surface: 569.912  Positive charged surface: 311.945  Negative charged surface: 257.967  Volume: 306.375
  Hydrophobic surface: 412.241  Hydrophilic surface: 157.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00330158
ASINEX-ZINC04385452