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MAYBRIDGE-ZINC00129368

 MMsINC code: MMs02136912
Type: Neutral
Formula: C7H8O5
SMILES:   O1C(CO)=C(O)C(=O)C=C1CO
InChI:   InChI=1/C7H8O5/c8-2-4-1-5(10)7(11)6(3-9)12-4/h1,8-9,11H,2-3H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.136 g/mol  logS: -0.82354  SlogP: -0.7762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0630997  Sterimol/B1: 2.54079  Sterimol/B2: 2.89668  Sterimol/B3: 3.5106
  Sterimol/B4: 5.35099  Sterimol/L: 9.75987 
 
 Surface and Volume Properties
  Accessible surface: 350.251  Positive charged surface: 225.818  Negative charged surface: 124.433  Volume: 142.875
  Hydrophobic surface: 134.747  Hydrophilic surface: 215.504
 
 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: no related molecules available.