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CHEMDIV-ZINC00453887

 MMsINC code: MMs00853684
Type: Neutral
Formula: C14H14O5
SMILES:   O1c2c(ccc(OCC(O)=O)c2C)C(=CC1=O)CC
InChI:   InChI=1/C14H14O5/c1-3-9-6-13(17)19-14-8(2)11(5-4-10(9)14)18-7-12(15)16/h4-6H,3,7H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.261 g/mol  logS: -3.82331  SlogP: 2.17082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337888  Sterimol/B1: 2.10972  Sterimol/B2: 2.4395  Sterimol/B3: 3.47281
  Sterimol/B4: 7.14114  Sterimol/L: 14.1579 
 
 Surface and Volume Properties
  Accessible surface: 469.87  Positive charged surface: 287.88  Negative charged surface: 181.99  Volume: 239
  Hydrophobic surface: 283.54  Hydrophilic surface: 186.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00853685
CHEMDIV-ZINC00453887