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PUBCHEM-ZINC03872278

 MMsINC code: MMs03081127
Type: Neutral
Formula: C14H8O5
SMILES:   o1c2c(c3c1c(ccc3)C(O)=O)cccc2C(O)=O
InChI:   InChI=1/C14H8O5/c15-13(16)9-5-1-3-7-8-4-2-6-10(14(17)18)12(8)19-11(7)9/h1-6H,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.213 g/mol  logS: -4.61569  SlogP: 2.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.0497e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09895  Sterimol/B3: 2.85635
  Sterimol/B4: 6.3847  Sterimol/L: 11.9889 
 
 Surface and Volume Properties
  Accessible surface: 437.297  Positive charged surface: 235.324  Negative charged surface: 190.05  Volume: 218.375
  Hydrophobic surface: 253.049  Hydrophilic surface: 184.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03081128
PUBCHEM-ZINC03872278