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MAYBRIDGE-ZINC04366779

 MMsINC code: MMs02171631
Type: Ionized
Formula: C13H10O8-2
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)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.215 g/mol  logS: -3.3858  SlogP: -0.1767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115843  Sterimol/B1: 2.42734  Sterimol/B2: 4.48929  Sterimol/B3: 4.98074
  Sterimol/B4: 5.19819  Sterimol/L: 15.146 
 
 Surface and Volume Properties
  Accessible surface: 515.284  Positive charged surface: 231.765  Negative charged surface: 283.519  Volume: 246.75
  Hydrophobic surface: 263.095  Hydrophilic surface: 252.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02171630
MAYBRIDGE-ZINC04366779