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NCID-ZINC01702547

 MMsINC code: MMs02331849
Type: Neutral
Formula: C9H18O6
SMILES:   O1CC(CO)(CO)C(O)C(C1)(CO)CO
InChI:   InChI=1/C9H18O6/c10-1-8(2-11)5-15-6-9(3-12,4-13)7(8)14/h7,10-14H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.237 g/mol  logS: 1.2289  SlogP: -2.6805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285889  Sterimol/B1: 2.50958  Sterimol/B2: 2.53614  Sterimol/B3: 4.45848
  Sterimol/B4: 5.46553  Sterimol/L: 11.5873 
 
 Surface and Volume Properties
  Accessible surface: 377.715  Positive charged surface: 324.078  Negative charged surface: 53.6366  Volume: 193.5
  Hydrophobic surface: 196.409  Hydrophilic surface: 181.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02331850
NCID-ZINC01702547