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PUBCHEM-ZINC05860970

 MMsINC code: MMs03421950
Type: Neutral
Formula: C8H14O7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OCC
InChI:   InChI=1/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.193 g/mol  logS: 0.37918  SlogP: -2.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214908  Sterimol/B1: 2.28542  Sterimol/B2: 3.38235  Sterimol/B3: 4.46948
  Sterimol/B4: 5.93544  Sterimol/L: 10.1598 
 
 Surface and Volume Properties
  Accessible surface: 404.463  Positive charged surface: 278.964  Negative charged surface: 125.499  Volume: 186.625
  Hydrophobic surface: 157.186  Hydrophilic surface: 247.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03421951
PUBCHEM-ZINC05860970