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MAYBRIDGE-ZINC04366779

 MMsINC code: MMs02171630
Type: Neutral
Formula: C13H12O8
SMILES:   o1c(ccc1COCOCc1oc(cc1)C(O)=O)C(O)=O
InChI:   InChI=1/C13H12O8/c14-12(15)10-3-1-8(20-10)5-18-7-19-6-9-2-4-11(21-9)13(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.231 g/mol  logS: -2.8649  SlogP: 2.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224584  Sterimol/B1: 2.86043  Sterimol/B2: 2.9313  Sterimol/B3: 3.19046
  Sterimol/B4: 5.69914  Sterimol/L: 18.6341 
 
 Surface and Volume Properties
  Accessible surface: 533.728  Positive charged surface: 307.485  Negative charged surface: 226.243  Volume: 252.5
  Hydrophobic surface: 257.934  Hydrophilic surface: 275.794
 
 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


MMs02171631
MAYBRIDGE-ZINC04366779