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CHEMBRIDGE-ZINC04005502

 MMsINC code: MMs00758447
Type: Tautomer
Formula: C20H15NO3
SMILES:   OC=1c2c(cccc2)C(=O)C=1c1nc2c(cc1)c(cc(C)c2O)C
InChI:   InChI=1/C20H15NO3/c1-10-9-11(2)18(22)17-12(10)7-8-15(21-17)16-19(23)13-5-3-4-6-14(13)20(16)24/h3-9,22-23H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -4.78348  SlogP: 4.17984  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00583014  Sterimol/B1: 2.17342  Sterimol/B2: 2.4248  Sterimol/B3: 2.50609
  Sterimol/B4: 7.26353  Sterimol/L: 16.3313 
 
 Surface and Volume Properties
  Accessible surface: 545.146  Positive charged surface: 319.576  Negative charged surface: 220.259  Volume: 299.125
  Hydrophobic surface: 423.845  Hydrophilic surface: 121.301
 
 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:


MMs00758446
CHEMBRIDGE-ZINC04005502