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PUBCHEM-ZINC06482797

 MMsINC code: MMs03759173
Type: Neutral
Formula: C7H8O7
SMILES:   O1C(O)C(=O)C(O)C(OC)=C1C(O)=O
InChI:   InChI=1/C7H8O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2,7-8,12H,1H3,(H,10,11)/t2-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=56.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.134 g/mol  logS: -0.22086  SlogP: -1.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156674  Sterimol/B1: 2.51118  Sterimol/B2: 3.18668  Sterimol/B3: 3.26866
  Sterimol/B4: 6.55193  Sterimol/L: 9.39305 
 
 Surface and Volume Properties
  Accessible surface: 359.833  Positive charged surface: 235.89  Negative charged surface: 123.943  Volume: 158.875
  Hydrophobic surface: 116.137  Hydrophilic surface: 243.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03759174
PUBCHEM-ZINC06482797