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PUBCHEM-ZINC03870001

 MMsINC code: MMs03079142
Type: Neutral
Formula: C10H10O6
SMILES:   O(C(C(O)=O)=C)C1C=CC=C(C(O)=O)C1O
InChI:   InChI=1/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=46.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.184 g/mol  logS: -1.13239  SlogP: -0.0884  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.187578  Sterimol/B1: 2.96392  Sterimol/B2: 3.32889  Sterimol/B3: 4.33864
  Sterimol/B4: 4.90901  Sterimol/L: 11.6238 
 
 Surface and Volume Properties
  Accessible surface: 414.047  Positive charged surface: 231.702  Negative charged surface: 182.345  Volume: 192.125
  Hydrophobic surface: 136.427  Hydrophilic surface: 277.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03079143
PUBCHEM-ZINC03870001