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PUBCHEM-ZINC05830017

 MMsINC code: MMs03404906
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(CC(O)=O)C(O)C(O)C(O)C1O
InChI:   InChI=1/C7H12O7/c8-3(9)1-2-4(10)5(11)6(12)7(13)14-2/h2,4-7,10-13H,1H2,(H,8,9)/t2-,4-,5+,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=35.2279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 1.16965  SlogP: -2.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897244  Sterimol/B1: 2.57459  Sterimol/B2: 3.2118  Sterimol/B3: 3.95335
  Sterimol/B4: 5.38741  Sterimol/L: 11.4117 
 
 Surface and Volume Properties
  Accessible surface: 377.413  Positive charged surface: 258.749  Negative charged surface: 118.664  Volume: 167
  Hydrophobic surface: 104.417  Hydrophilic surface: 272.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03404907
PUBCHEM-ZINC05830017