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NCID-ZINC04353285

 MMsINC code: MMs02383679
Type: Neutral
Formula: C8H14O6
SMILES:   O1COCC(O)C1C1OCOCC1O
InChI:   InChI=1/C8H14O6/c9-5-1-11-3-13-7(5)8-6(10)2-12-4-14-8/h5-10H,1-4H2/t5-,6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.194 g/mol  logS: 0.5353  SlogP: -1.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148851  Sterimol/B1: 2.601  Sterimol/B2: 3.39879  Sterimol/B3: 3.4371
  Sterimol/B4: 4.33259  Sterimol/L: 10.5258 
 
 Surface and Volume Properties
  Accessible surface: 375.263  Positive charged surface: 330.691  Negative charged surface: 44.5725  Volume: 176.25
  Hydrophobic surface: 232.633  Hydrophilic surface: 142.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.