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ENAMINE-ZINC02504895

 MMsINC code: MMs01251450
Type: Neutral
Formula: C10H10O5
SMILES:   o1c(ccc1\C=C\C(O)=O)COC(=O)C
InChI:   InChI=1/C10H10O5/c1-7(11)14-6-9-3-2-8(15-9)4-5-10(12)13/h2-5H,6H2,1H3,(H,12,13)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.21213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.185 g/mol  logS: -2.15368  SlogP: 1.7069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518991  Sterimol/B1: 2.29361  Sterimol/B2: 2.80046  Sterimol/B3: 4.11896
  Sterimol/B4: 5.82572  Sterimol/L: 14.3713 
 
 Surface and Volume Properties
  Accessible surface: 438.336  Positive charged surface: 244.278  Negative charged surface: 194.059  Volume: 189.75
  Hydrophobic surface: 275.657  Hydrophilic surface: 162.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01251451
ENAMINE-ZINC02504895