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PUBCHEM-ZINC05998340

 MMsINC code: MMs03482383
Type: Neutral
Formula: C7H14O5
SMILES:   O(C)C1C(O)C(CO)C(O)C1O
InChI:   InChI=1/C7H14O5/c1-12-7-5(10)3(2-8)4(9)6(7)11/h3-11H,2H2,1H3/t3-,4+,5+,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.184 g/mol  logS: 0.85181  SlogP: -2.2938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119977  Sterimol/B1: 2.78344  Sterimol/B2: 3.02367  Sterimol/B3: 3.75846
  Sterimol/B4: 4.78908  Sterimol/L: 11.5714 
 
 Surface and Volume Properties
  Accessible surface: 363.964  Positive charged surface: 304.647  Negative charged surface: 59.3166  Volume: 161.875
  Hydrophobic surface: 194.757  Hydrophilic surface: 169.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.