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NCID-ZINC01725946

 MMsINC code: MMs02349678
Type: Neutral
Formula: C12H12O6
SMILES:   O1c2cc(ccc2OC1)CC(CC(O)=O)C(O)=O
InChI:   InChI=1/C12H12O6/c13-11(14)5-8(12(15)16)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4,8H,3,5-6H2,(H,13,14)(H,15,16)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.222 g/mol  logS: -1.00509  SlogP: 1.13327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927882  Sterimol/B1: 2.72616  Sterimol/B2: 2.79763  Sterimol/B3: 4.23763
  Sterimol/B4: 4.79923  Sterimol/L: 14.2897 
 
 Surface and Volume Properties
  Accessible surface: 436.247  Positive charged surface: 290.823  Negative charged surface: 145.424  Volume: 215.75
  Hydrophobic surface: 232.282  Hydrophilic surface: 203.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02349679
NCID-ZINC01725946