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PUBCHEM-ZINC05158200

 MMsINC code: MMs03214501
Type: Neutral
Formula: C15H14O8
SMILES:   O(C(=O)c1cc(C(O)=O)c(cc1)C(O)=O)CCOC(=O)C(C)=C
InChI:   InChI=1/C15H14O8/c1-8(2)14(20)22-5-6-23-15(21)9-3-4-10(12(16)17)11(7-9)13(18)19/h3-4,7H,1,5-6H2,2H3,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.269 g/mol  logS: -2.62676  SlogP: 1.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624731  Sterimol/B1: 2.22151  Sterimol/B2: 3.46083  Sterimol/B3: 4.98557
  Sterimol/B4: 6.32249  Sterimol/L: 16.3401 
 
 Surface and Volume Properties
  Accessible surface: 569.86  Positive charged surface: 334.538  Negative charged surface: 235.323  Volume: 282.75
  Hydrophobic surface: 294.599  Hydrophilic surface: 275.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03214502
PUBCHEM-ZINC05158200