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MAYBRIDGE-ZINC04300832

 MMsINC code: MMs02164082
Type: Neutral
Formula: C10H6O5
SMILES:   O1c2c(C(=O)C=C1C(O)=O)c(O)ccc2
InChI:   InChI=1/C10H6O5/c11-5-2-1-3-7-9(5)6(12)4-8(15-7)10(13)14/h1-4,11H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.153 g/mol  logS: -2.41448  SlogP: 0.9358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00427333  Sterimol/B1: 2.12846  Sterimol/B2: 2.18158  Sterimol/B3: 2.6582
  Sterimol/B4: 6.26133  Sterimol/L: 11.7146 
 
 Surface and Volume Properties
  Accessible surface: 371.203  Positive charged surface: 197.083  Negative charged surface: 174.12  Volume: 169.625
  Hydrophobic surface: 190.563  Hydrophilic surface: 180.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02164083
MAYBRIDGE-ZINC04300832