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MAYBRIDGE-ZINC04343760

 MMsINC code: MMs02169513
Type: Neutral
Formula: C16H12O5
SMILES:   O1c2c(cc(OC(C(O)=O)C)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H12O5/c1-9(16(18)19)20-10-6-7-14-12(8-10)15(17)11-4-2-3-5-13(11)21-14/h2-9H,1H3,(H,18,19)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.267 g/mol  logS: -4.38007  SlogP: 2.8752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297494  Sterimol/B1: 2.21731  Sterimol/B2: 3.53241  Sterimol/B3: 4.07153
  Sterimol/B4: 4.91009  Sterimol/L: 16.2337 
 
 Surface and Volume Properties
  Accessible surface: 500.939  Positive charged surface: 280.871  Negative charged surface: 220.068  Volume: 253.125
  Hydrophobic surface: 341.882  Hydrophilic surface: 159.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02169514
MAYBRIDGE-ZINC04343760