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NCID-ZINC04578477

 MMsINC code: MMs02391612
Type: Neutral
Formula: C8H10O6
SMILES:   O(C(=O)\C=C(\OC(=O)C)/CC(O)=O)C
InChI:   InChI=1/C8H10O6/c1-5(9)14-6(3-7(10)11)4-8(12)13-2/h4H,3H2,1-2H3,(H,10,11)/b6-4-

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Potential Energy
Epot(MMFF94)=34.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.162 g/mol  logS: -0.77184  SlogP: 0.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104489  Sterimol/B1: 2.21187  Sterimol/B2: 3.01875  Sterimol/B3: 3.56818
  Sterimol/B4: 7.4226  Sterimol/L: 11.8796 
 
 Surface and Volume Properties
  Accessible surface: 408.683  Positive charged surface: 269.969  Negative charged surface: 138.714  Volume: 174.875
  Hydrophobic surface: 242.067  Hydrophilic surface: 166.616
 
 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


MMs02391613
NCID-ZINC04578477