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PUBCHEM-ZINC05158196

 MMsINC code: MMs03214497
Type: Neutral
Formula: C10H12O6
SMILES:   O(C(=O)C(C)=C)CCOC(=O)\C=C\C(O)=O
InChI:   InChI=1/C10H12O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h3-4H,1,5-6H2,2H3,(H,11,12)/b4-3+

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Potential Energy
Epot(MMFF94)=19.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.2 g/mol  logS: -1.42172  SlogP: 0.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432655  Sterimol/B1: 2.17492  Sterimol/B2: 2.17864  Sterimol/B3: 3.78915
  Sterimol/B4: 6.3287  Sterimol/L: 15.6393 
 
 Surface and Volume Properties
  Accessible surface: 479.064  Positive charged surface: 279.115  Negative charged surface: 199.949  Volume: 208.25
  Hydrophobic surface: 258.897  Hydrophilic surface: 220.167
 
 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


MMs03214498
PUBCHEM-ZINC05158196