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PUBCHEM-ZINC05132626

 MMsINC code: MMs03207578
Type: Neutral
Formula: C10H16O6
SMILES:   OC(C(C\C(=C\C)\C(O)=O)C)(C(O)=O)CO
InChI:   InChI=1/C10H16O6/c1-3-7(8(12)13)4-6(2)10(16,5-11)9(14)15/h3,6,11,16H,4-5H2,1-2H3,(H,12,13)(H,14,15)/b7-3-/t6-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.232 g/mol  logS: -0.29882  SlogP: -0.1485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198732  Sterimol/B1: 2.9736  Sterimol/B2: 3.29631  Sterimol/B3: 4.29992
  Sterimol/B4: 5.34904  Sterimol/L: 11.4199 
 
 Surface and Volume Properties
  Accessible surface: 417.327  Positive charged surface: 274.805  Negative charged surface: 142.522  Volume: 207.625
  Hydrophobic surface: 174.158  Hydrophilic surface: 243.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03207579
PUBCHEM-ZINC05132626