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PUBCHEM-ZINC04521620

 MMsINC code: MMs03127859
Type: Neutral
Formula: C7H12O5
SMILES:   O1C(OCC1C(O)C(O)=O)(C)C
InChI:   InChI=1/C7H12O5/c1-7(2)11-3-4(12-7)5(8)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=34.6896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: -0.52834  SlogP: -0.4166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219152  Sterimol/B1: 2.18608  Sterimol/B2: 4.04278  Sterimol/B3: 4.2285
  Sterimol/B4: 4.8575  Sterimol/L: 10.4265 
 
 Surface and Volume Properties
  Accessible surface: 359.789  Positive charged surface: 239.025  Negative charged surface: 120.764  Volume: 157
  Hydrophobic surface: 168.22  Hydrophilic surface: 191.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03127860
PUBCHEM-ZINC04521620