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ASINEX-ZINC04342583

 MMsINC code: MMs00326279
Type: Neutral
Formula: C7H8O5
SMILES:   o1cc(OC)c(OC)c1C(O)=O
InChI:   InChI=1/C7H8O5/c1-10-4-3-12-6(7(8)9)5(4)11-2/h3H,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -1.20661  SlogP: 0.995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403878  Sterimol/B1: 2.51075  Sterimol/B2: 2.52418  Sterimol/B3: 3.75768
  Sterimol/B4: 4.89644  Sterimol/L: 11.1393 
 
 Surface and Volume Properties
  Accessible surface: 351.415  Positive charged surface: 251.588  Negative charged surface: 99.827  Volume: 146.375
  Hydrophobic surface: 228.269  Hydrophilic surface: 123.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00326280
ASINEX-ZINC04342583