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CHEMBRIDGE-ZINC01163473

 MMsINC code: MMs00676802
Type: Neutral
Formula: C20H17NO4
SMILES:   O(CC(=O)Nc1c(cccc1C)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H17NO4/c1-13-5-4-8-17(20(23)24)19(13)21-18(22)12-25-16-10-9-14-6-2-3-7-15(14)11-16/h2-11H,12H2,1H3,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.359 g/mol  logS: -5.43944  SlogP: 3.86392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362591  Sterimol/B1: 2.14335  Sterimol/B2: 2.15919  Sterimol/B3: 4.22282
  Sterimol/B4: 7.71392  Sterimol/L: 18.5352 
 
 Surface and Volume Properties
  Accessible surface: 580.478  Positive charged surface: 332.235  Negative charged surface: 238.413  Volume: 314.25
  Hydrophobic surface: 458.508  Hydrophilic surface: 121.97
 
 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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Ions/Tautomers related molecules


MMs00676803
CHEMBRIDGE-ZINC01163473