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CHEMBRIDGE-ZINC04700946

 MMsINC code: MMs00777957
Type: Neutral
Formula: C17H14O4
SMILES:   OC(=O)C1C(C1C(O)=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H14O4/c18-15(19)13-14(16(20)21)17(13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,(H,18,19)(H,20,21)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.295 g/mol  logS: -2.59041  SlogP: 2.3879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287504  Sterimol/B1: 2.94429  Sterimol/B2: 3.01916  Sterimol/B3: 4.94096
  Sterimol/B4: 7.20456  Sterimol/L: 11.9759 
 
 Surface and Volume Properties
  Accessible surface: 482.997  Positive charged surface: 276.678  Negative charged surface: 206.319  Volume: 263.75
  Hydrophobic surface: 323.329  Hydrophilic surface: 159.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00777958
CHEMBRIDGE-ZINC04700946