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PUBCHEM-ZINC01532568

 MMsINC code: MMs02813643
Type: Neutral
Formula: C6H10O6
SMILES:   OC(C(O)CO)CC(=O)C(O)=O
InChI:   InChI=1/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=47.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.14 g/mol  logS: 0.80797  SlogP: -2.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787648  Sterimol/B1: 2.57486  Sterimol/B2: 3.19574  Sterimol/B3: 3.20734
  Sterimol/B4: 3.81376  Sterimol/L: 12.8922 
 
 Surface and Volume Properties
  Accessible surface: 351.241  Positive charged surface: 224.121  Negative charged surface: 127.12  Volume: 148.125
  Hydrophobic surface: 89.1912  Hydrophilic surface: 262.0498
 
 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


MMs02813644
PUBCHEM-ZINC01532568