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ASINEX-ZINC04385455

 MMsINC code: MMs00330170
Type: Tautomer
Formula: C20H15NO3
SMILES:   OC=1c2c(cc(cc2C)C)C(=O)C=1c1nc2c(cc(O)cc2)cc1
InChI:   InChI=1/C20H15NO3/c1-10-7-11(2)17-14(8-10)19(23)18(20(17)24)16-5-3-12-9-13(22)4-6-15(12)21-16/h3-9,22,24H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -5.09693  SlogP: 4.17984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00528684  Sterimol/B1: 2.51539  Sterimol/B2: 2.54646  Sterimol/B3: 3.31365
  Sterimol/B4: 5.9553  Sterimol/L: 17.7394 
 
 Surface and Volume Properties
  Accessible surface: 552.447  Positive charged surface: 312.689  Negative charged surface: 234.222  Volume: 300.875
  Hydrophobic surface: 423.372  Hydrophilic surface: 129.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00330168
ASINEX-ZINC04385455