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PUBCHEM-ZINC05857973

 MMsINC code: MMs03420786
Type: Neutral
Formula: C9H10O5
SMILES:   O1C(C)=C(O)C(=O)C=C1C(OCC)=O
InChI:   InChI=1/C9H10O5/c1-3-13-9(12)7-4-6(10)8(11)5(2)14-7/h4,11H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.174 g/mol  logS: -1.97136  SlogP: 0.8222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0206678  Sterimol/B1: 2.3749  Sterimol/B2: 2.51263  Sterimol/B3: 3.39235
  Sterimol/B4: 5.25041  Sterimol/L: 13.0201 
 
 Surface and Volume Properties
  Accessible surface: 405.648  Positive charged surface: 251.526  Negative charged surface: 154.122  Volume: 175.875
  Hydrophobic surface: 256.203  Hydrophilic surface: 149.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.