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NCID-ZINC04403639

 MMsINC code: MMs02384814
Type: Neutral
Formula: C7H12O6
SMILES:   O1C2COC1(CO)C(O)C(O)C2O
InChI:   InChI=1/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4+,5-,6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.167 g/mol  logS: 0.5807  SlogP: -2.8133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180453  Sterimol/B1: 2.29348  Sterimol/B2: 2.51744  Sterimol/B3: 3.69977
  Sterimol/B4: 5.97437  Sterimol/L: 10.5756 
 
 Surface and Volume Properties
  Accessible surface: 340.049  Positive charged surface: 260.27  Negative charged surface: 79.7787  Volume: 156.75
  Hydrophobic surface: 148.165  Hydrophilic surface: 191.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02384815
NCID-ZINC04403639